Disusun Oleh:
Dyas Novi Haryanti
083234206
Kimia B 2008
JURUSAN KIMIA
FAKULTAS MATEMATIKA DAN ILMU PENGETAHUAN ALAM
UNIVERSITAS NEGERI SURABAYA
2011
A. JUDUL PERCOBAAN
Penentuan Energi Kestabilan Reaksi Esterifikasi Dengan Metode Mekanika Klasik.
B. TUJUAN PERCOBAAN
Mengetahui kestabilan energi dari reaksi antara asam propanoat dan butanol dengan
menggunakan metode mekanika klasik atau MM2.
C. DASAR TEORI
Terjadinya suatu reaksi antar kedua pereaktan dimulai dengan saling bertabrakan.
Biasanya tabrakan antar molekul itu tidak menimbulkan suatu reaksi, molekul-molekul itu
hanyalah terpental kembali. Agar suatu reaksi dapat terjadi, beberapa molekul dan ion yang
bertabrakan dalam suatu wadah itu harus memiliki cukup energi untuk mencapai keadaan
transisi pada waktu bertabrakan. Pada keadaan transisi molekul-molekul mempunyai pilihan
yang sama mudahnya, kembali menjadi perekasi atau terus menjadi produk. Tetapi setelah
melewati puncak, dengan hambatan terkecillah yang dapat menuju ke produk. Selisih antara
energi potensial rata-rata pereaksi dan produk, ialah perubahan entalpi H untuk reaksi
tersebut.
Dibawah ini adalah gambar yang akan menunjukkan diagram energi untuk
berlangsungnya reaksi SN2. Energi potensial yang dibutuhkan untuk mencapai keadaan
transisi membentuk suatu barier energi, dalam gambar barier ini adalah titik energi
maksimum.
Tiap molekul yang bereaksi dan menghasilkan produk harus melewati keadaan transisi,
baik strukturnya maupun eneginya. Karena energi molekul-molekul tersebut tidak sama, maka
diperlukan waktu agar semua molekul itu bereaksi. Persyaratan waktu ini menimbulkan
pengertian dan besaran yang disebut laju reaksi (rate of reaction). Peningkatan konsentasi
pereaksi akan meningkatkan laju terbentuknya produk, karena akan menambah seringnya
tabrakan antar molekul-molekul. Artinya laju reaksi berbanding lurus dengan konsentrasi
kedua pereaksi.
Secara sederhana pengaruh energi pengaktifan terhadap laju relatif reaksi dapat
dirumuskan sebagai; pada kondisi yang sama, reaksi dengan Eakt rendah akan berjalan
dengan lebih cepat. Makin sedikit energi yang diperlukan untuk reaksi, akan makin banyak
molekul yang memiliki cukup energi untuk bereaksi. Bila satu bahan awal dapat mengalami
dua reaksi berbeda yang tak dapat balik (irreversibel) dan yang menghasilkan dua produk
yang berlainan. Bila Eakt dari reaksi balik jauh lebih besar daripada Eakt reaksi, maka reaksi ini
besifat eksotem dan pada hakikatnya tak reversibel. Bila bahan awal dapat mengalami dua
macam reaksi semacam ini, maka produk dari reaksi yang lebih cepat (reaksi dengan E akt
rendah) akan lebih melimpah.
Eakt ialah energi keadaan tansisi relatif terhadap pereaksi. Oleh karena itu terdapat
hubungan antara laju relatif reaksi dan energi keadaan transisi. Diantara reaksi-reaksi yang
besaing dengan bahan awal sama, reaksi dengan energi keadaan transisi yang rendah adalah
reaksi yang lebih cepat. Suatu spesi dengan energi potensial rendah, akan lebih stabil
dibandingkan dengan spesi berenergi potensial tinggi. Oleh karena itu dapat juga dikatakan,
reaksi dengan struktur keadaan transisi yang lebih stabil adalah reaksi yang lebih cepat.
Gambar 2. Dalam
reaksi reaksi yang
bersaing, dengan satu
bahan awal, reaksi
dengan Eakt rendah
akan lebih cepat. Jika
reaksi reaksi itu tak
dapat balik, maka
produk reaksi yang
lebih cepat akan lebih
banyak.produk
D. PEMBAHASAN
Pada percobaan yang telah dilakukan, tujuan yang diharapkan adalah mengetahui
kestabilan energi dari reaksi antara asam propanoat dan butanol dengan menggunakan metode
mekanika klasik atau MM2. Dengan metode tersebut dapat diketahui perubahan energi
masing-masing senyawa yang dicari baik reaktan, saat keadaan madya (intermediate),
maupun produk.
Reaksi:
O
HO
OH
butanol
propanoic acid
+
Reaktan
Madya (intermediet)
+ H 2O
Produk
Langkah yang dilakukan untuk menentukan energi total adalah MM2 dengan cara
mengubah terminate after (molecular dynamics) menjadi 100 steps dan memilih minimize
energy. Langkah tersebut dilakukan sebanyak lima kali untuk membandingkan energi
totalnya. Ternyata ikatan-ikatannya mengalami perubahan setelah kondisi masing-masing
senyawa tersebut distabilkan dengan masing-masing program. Terjadinya perubahan ini
disebabkan ikatan-ikatan yang telah digambarkan belum terstabilkan, selain itu kemampuan
program yang tersedia dapat mengidentifikasi senyawa, sehingga program Chemoffice hanya
mampu menampilkan energi yang dihasilkan. Setelah memperoleh nilai energi total kemudian
menghitung rata-rata masing-masing baik reaktan, madya (intermediet), maupun produk.
Energi rata-rata reaktan =
= 1.60841 kkal/mol
= 15.09960 kkal/mol
Percobaan ini dilakukan dalam suhu 300 K, Sehingga diperoleh nilai S dan G
sebagai berikut:
S
= H/T
= 0.0014 kkal/mol
G 0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = H/ RT2
ln K = H/ RT2
= 2.7404 / ( 8,314 x 3002) = 3.66 x 10-6
K
= 1.00000366
Berdasarkan reaksi diatas maka dapat diketahui energi dengan program yang dijalankan,
energi stabil dengan menggunakan program MM2 dengan gambar kurva energi adalah
sebagai berikut:
Diagram Energi
18
16
Energi transisi
intermediet
16.7081
14
Energi Total
12
10
8
6
4
2
0
0
0,5
Energi reaktan
1.60841
1
1,5
Energi produk
4.34881
2
2,5
3,5
Pada percobaan selanjutnya, yaitu membandingkan nilai yang dihasilkan dari metode
HF dan DFT antara lain energi kinetik, energi potensial, dan energi total. Dari hasil yang
diperoleh, banyak terdapat perbedaan nilai. Setelah memperoleh nilai energinya, dari masingmasing energi akan dihitung perubahan entalpinya kemudian membuat grafik yang kemudian
juga membandingkan perubahan entalpi dari metode HF dan DFT.
1. Reaktan
a. Butanol
HF
DFT
Energi Kinetik
144521.7831 (Kkal/Mol)
144652.3118 (Kkal/Mol)
Energi Potensial
-289382.1585 (Kkal/Mol)
-290371.8512 (Kkal/Mol)
Energi Total
-144860.3754 (Kkal/Mol)
-145719.5394 (Kkal/Mol)
b. Asam propanoat
HF
DFT
Energi Kinetik
166030.9082 (Kkal/Mol)
166206.6004 (Kkal/Mol)
Energi Potensial
-332529.1333 (Kkal/Mol)
-333592.9186 (Kkal/Mol)
Energi Total
-166498.2251 (Kkal/Mol)
-167386.3181 (Kkal/Mol)
DFT
Energi Kinetik
309609.5388 (Kkal/Mol)
309951.3138 (Kkal/Mol)
Energi Potensial
-620192.6559 (Kkal/Mol)
-622269.6785 (Kkal/Mol)
Energi Total
-310583.1171 (Kkal/Mol)
-312318.3647 (Kkal/Mol)
HF
DFT
Energi Kinetik
263197.1848 (Kkal/Mol)
263437.6309 (Kkal/Mol)
Energi Potensial
-527135.1954 (Kkal/Mol)
-528899.0228 (Kkal/Mol)
Energi Total
-263938.0106 (Kkal/Mol)
-265461.3919 (Kkal/Mol)
3. Produk
a. Butil propanoat
b. Air
HF
DFT
Energi Kinetik
47396.3303 (Kkal/Mol)
47455.3386 (Kkal/Mol)
Energi Potensial
-94825.9378 (Kkal/Mol)
-95103.0294 (Kkal/Mol)
Energi Total
-47429.6075 (Kkal/Mol)
-47647.6908 (Kkal/Mol)
Berdasarkan tabel-tabel diatas, nilai dari metode DFT lebih besar daripada nilai dari
metode HF, baik dari energi kinetik, energi potensial, maupun energi totalnya.
Dari hasil percobaan, juga dapat diperoleh kurva dari masing-masing energi. Berikut
adalah kurva energinya.
1. Energi kinetik
a. Metode HF
Energi kinetik (Kkal/Mol)
Reaktan
155276.34565
Madya
309609.5388
Produk
I55296.75755
= H/T
= 0.0119 kkal/mol
G 0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = H/ RT2
ln K = H/ RT2
= 20.4119 / ( 8,314 x 3002) = 2.73 x 10-6
K
= 1.00000273
madya,
309609.5388
250000
200000
150000
produk,
155296.76
reaktan,
155276.3457
100000
50000
0
b. Metode DFT
Energi kinetik (Kkal/Mol)
Reaktan
155429.4561
Madya
309951.3138
Produk
155446.48475
= H/T
= 0 kkal/mol
= 1.00000227
madya,
309951.3138
250000
200000
150000
reaktan,
155429.4561
100000
produk,
155446.4848
50000
0
0
2. Energi potensial
a. Metode HF
Energi potensial (Kkal/Mol)
Reaktan
310955.6459
Madya
620192.6559
Produk
310980.5666
= H/T
= 0 kkal/mol
G 0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = H/ RT2
ln K = H/ RT2
= 24.9207 / ( 8,314 x 3002) = 3.33 x 10-6
K
= 1.00000333
madya,
620192.6559
500000
400000
300000
reaktan,
310955.6459
200000
produk,
310980.5666
100000
0
b. Metode DFT
Energi potensial (Kkal/Mol)
Reaktan
311982.8849
Madya
622269.6785
Produk
312002.0261
= H/T
= 0 kkal/mol
G 0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = H/ RT2
ln K = H/ RT2
= 19.1412 / ( 8,314 x 3002) = 2.55 x 10-6
K
= 1.00000255
madya,
622269.6785
500000
400000
300000
reaktan,
311982.8849
200000
produk,
312002.0261
100000
0
0
3. Energi total
a. Metode HF
Energi total (Kkal/Mol)
Reaktan
155679.30025
Madya
310583.1171
Produk
155683.80905
= H/T
= 0 kkal/mol
G 0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = H/ RT2
ln K = H/ RT2
= 4.5088 / ( 8,314 x 3002) = 0.60 x 10-6
K
= 1.00000060
300000
madya,
310583.1171
250000
200000
150000
produk,
155683.8091
reaktan,
155679.3003
100000
50000
0
0
b. Metode DFT
Energi total (Kkal/Mol)
Reaktan
156552.92875
Madya
312318.3647
Produk
156554.54135
= H/T
= 0 kkal/mol
G 0 (artinya reaksi dalam keadaan setimbang).
d lnK/ dT = H/ RT2
ln K = H/ RT2
= 1.6126 / ( 8,314 x 3002) = 2.15 x 10-6
K
= 1.00000215
madya,
312318.3647
250000
200000
150000
reaktan,
156552.9288
100000
produk,
156554.5414
50000
0
0
E. Simpulan
Berdasarkan hasil percobaan yang dilakukan, nilai energi total masing-masing akan
berbeda apabila molecular dynamics diubah. Dari percobaan juga diperoleh:
Energi rata-rata reaktan sebesar 1.60841 kkal/mol
Energi rata-rata madya (intermediet) sebesar 16.7081 kkal/mol
Energi rata-rata produk sebesar 4.34881 kkal/mol
Perubahan entalpinya (H) berdasakan energi total sebesar 2.7404 kkal/mol
Energi aktivasi sebesar 15.09960 kkal/mol
Perubahan entropi sebesar 0.00913 kkal/mol
Energi Gibbs sebesar 0.0014 kkal/mol, G 0 (artinya reaksi dalam keadaan setimbang).
Dengan nilai K sebesar 1.00000366
Berdasarkan metode HF
Perubahan entalpi menurut energi kinetik sebesar 20.4119 Kkal/mol
Perubahan entalpi menurut energi potensial sebesar 24.9207 Kkal/mol
Perubahan entalpi menurut energi total sebesar 4.5088 Kkal/mol
LAMPIRAN
Gambar senyawa dengan model ball and stick
Butanol
Madya (intermediet)
Asam Propanoat
Produk
dan
0.1782
Bend:
0.7727
Stretch-Bend: 0.0765
Torsion:
0.0095
2.5225
Dipole/Dipole: 0.0000
Total:
2.9448
Calculation completed
b. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 26: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.1700
Bend:
0.7612
Stretch-Bend: 0.0731
Torsion:
0.0126
2.5391
Dipole/Dipole: 0.0000
Total:
2.9493
Calculation completed
c. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 19: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.1738
Bend:
0.7650
Stretch-Bend: 0.0745
Torsion:
0.0109
2.5307
Dipole/Dipole: 0.0000
Total:
2.9470
Calculation completed
d. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 39: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.1687
Bend:
0.7558
Stretch-Bend: 0.0725
Torsion:
0.0099
2.5459
Dipole/Dipole: 0.0000
Total:
2.9449
Calculation completed
e. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 26: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.1743
Bend:
0.7670
Stretch-Bend: 0.0748
Torsion:
0.0108
2.5300
Dipole/Dipole: 0.0000
Total:
2.9459
Calculation completed
0.0877
Bend:
1.6738
Stretch-Bend: 0.0756
Torsion:
-3.2390
0.4632
Dipole/Dipole: 1.5859
Total:
0.5565
Calculation completed
b. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 19: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.0835
Bend:
1.6017
Stretch-Bend: 0.0725
Torsion:
-3.2141
0.4834
Dipole/Dipole: 1.5830
Total:
0.5186
Calculation completed
c. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 129: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.0772
Bend:
1.1378
Stretch-Bend: 0.0553
Torsion:
-2.8981
0.5128
Dipole/Dipole: 1.5811
Total:
0.0865
Calculation completed
d. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 34: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.0748
Bend:
1.1270
Stretch-Bend: 0.0539
Torsion:
-2.8782
0.5284
Dipole/Dipole: 1.5792
Total:
0.0796
Calculation completed
e. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration 29: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.0731
Bend:
1.1077
Stretch-Bend: 0.0515
Torsion:
-2.8390
0.5971
Dipole/Dipole: 1.5790
Total:
0.1110
Calculation completed
a. Calculation started
Adding lone pairs to O [O(20)]
Adding lone pairs to O [O(5)]
Warning: Some parameters are guessed (Quality = 1).
Iteration 62: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.7850
Bend:
2.4080
Stretch-Bend: 0.3622
Torsion:
0.0507
7.4285
Dipole/Dipole: 7.2188
Total:
16.7082
Calculation completed
b. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration
1: Minimization terminated normally because the gradient norm is less than the
0.7877
Bend:
2.4049
Stretch-Bend: 0.3627
Torsion:
0.0507
7.4293
Dipole/Dipole: 7.2179
Total:
16.7081
Calculation completed
c. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration
1: Minimization terminated normally because the gradient norm is less than the
0.7868
Bend:
2.4058
Stretch-Bend: 0.3624
Torsion:
0.0507
7.4293
Dipole/Dipole: 7.2180
Total:
16.7081
Calculation completed
d. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration
1: Minimization terminated normally because the gradient norm is less than the
0.7876
Bend:
2.4041
Stretch-Bend: 0.3626
Torsion:
0.0507
7.4299
Dipole/Dipole: 7.2179
Total:
16.7081
Calculation completed
e. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration
1: Minimization terminated normally because the gradient norm is less than the
0.7871
Bend:
2.4044
Stretch-Bend: 0.3624
Torsion:
0.0507
7.4300
Dipole/Dipole: 7.2181
Total:
16.7080
Calculation completed
0.5170
Bend:
1.8333
Stretch-Bend: 0.2448
Torsion:
-1.2242
6.6806
Dipole/Dipole: 1.9562
Total:
8.6689
Calculation completed
b. Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration 109: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.5150
Bend:
1.8341
Stretch-Bend: 0.2446
Torsion:
-1.2242
6.6803
Dipole/Dipole: 1.9579
Total:
8.6688
Calculation completed
c. Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration 128: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.5152
Bend:
1.8333
Stretch-Bend: 0.2447
Torsion:
-1.2241
6.6805
Dipole/Dipole: 1.9581
Total:
8.6688
Calculation completed
d. Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration 129: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.5144
Bend:
1.8346
Stretch-Bend: 0.2446
Torsion:
-1.2241
6.6802
Dipole/Dipole: 1.9580
Total:
8.6688
Calculation completed
e. Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration 73: Minimization terminated normally because the gradient norm is less than the
minimum gradient norm
Stretch:
0.5152
Bend:
1.8337
Stretch-Bend: 0.2447
Torsion:
-1.2240
6.6804
Dipole/Dipole: 1.9576
Total:
8.6687
Calculation completed
6: Minimization terminated normally because the gradient norm is less than the
0.0000
Bend:
0.0288
Stretch-Bend: 0.0000
Torsion:
0.0000
0.0000
Dipole/Dipole: 0.0000
Total:
0.0288
Calculation completed
b. Calculation started
7: Minimization terminated normally because the gradient norm is less than the
0.0000
Bend:
0.0288
Stretch-Bend: 0.0000
Torsion:
0.0000
0.0000
Dipole/Dipole: 0.0000
Total:
0.0288
Calculation completed
c. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration
6: Minimization terminated normally because the gradient norm is less than the
0.0000
Bend:
0.0288
Stretch-Bend: 0.0000
Torsion:
0.0000
0.0000
Dipole/Dipole: 0.0000
Total:
0.0289
Calculation completed
d. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration
6: Minimization terminated normally because the gradient norm is less than the
0.0000
Bend:
0.0288
Stretch-Bend: 0.0000
Torsion:
0.0000
0.0000
Dipole/Dipole: 0.0000
Total:
0.0288
Calculation completed
e. Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration
7: Minimization terminated normally because the gradient norm is less than the
0.0000
Bend:
0.0288
Stretch-Bend: 0.0000
Torsion:
0.0000
0.0000
Dipole/Dipole: 0.0000
Total:
0.0288
Calculation completed
ENERGI IKAT
1. Butanol
Calculation started
Adding lone pairs to O [O(5)]
Warning: Some parameters are guessed (Quality = 1).
Iteration
44: Minimization terminated normally because the gradient norm is less than the
125.8088
Bend:
1.6154
Stretch-Bend: -0.2088
Torsion:
0.0190
168.1119
295.5507
Note: Due to high VDW interactions, some terms were not computed.
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond
Length
R(0)
K(S)
Energy
C-C
1.540
1.5230
4.4000
0.0931 [C(1)-C(2)]
C-H
1.114
1.1130
4.6000
0.0001 [C(1)-H(7)]
C-H
1.543
1.1130
4.6000
34.9016 [C(1)-H(8)]
C-H
1.114
1.1130
4.6000
0.0004 [C(1)-H(6)]
C-C
1.549
1.5230
4.4000
0.2103 [C(2)-C(3)]
C-H
1.116
1.1130
4.6000
0.0033 [C(2)-H(10)]
C-H
1.116
1.1130
4.6000
0.0038 [C(2)-H(9)]
C-C
1.540
1.5140
4.4000
0.2068 [C(3)-C(4)]
C-H
1.116
1.1130
4.6000
0.0036 [C(3)-H(12)]
C-H
1.116
1.1130
4.6000
0.0033 [C(3)-H(11)]
C-O
1.423
1.4080
5.3600
0.0801 [C(4)-O(5)]
C-H
1.112
1.1110
4.6000
0.0004 [C(4)-H(14)]
C-H
1.112
1.1110
4.6000
0.0005 [C(4)-H(13)]
O-H
0.966
0.9610
4.6000
0.0069 [O(5)-H(15)]
O-Lp
1.086
0.6000
4.6000
45.1757 [O(5)-Lp(16)]
O-Lp
1.085
0.6000
4.6000
45.1187 [O(5)-Lp(17)]
2. Asam Propanoat
Calculation started
Warning: Some parameters are guessed (Quality = 1).
Iteration
95: Minimization terminated normally because the gradient norm is less than the
131.3681
Bend:
1.3171
Stretch-Bend: -0.4075
Torsion:
-2.8502
184.4035
313.4293
Note: Due to high VDW interactions, some terms were not computed.
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond
Length
R(0)
K(S)
Energy
C-C
1.534
1.5230
4.4000
0.0359 [C(1)-C(2)]
C-H
1.542
1.1130
4.6000
34.8560 [C(1)-H(7)]
C-H
1.543
1.1130
4.6000
34.8866 [C(1)-H(8)]
C-H
1.113
1.1130
4.6000
0.0000 [C(1)-H(6)]
C-C
1.800
1.5090
4.4000
16.4890 [C(2)-C(3)]
C-H
1.115
1.1130
4.6000
0.0009 [C(2)-H(10)]
C-H
1.114
1.1130
4.6000
0.0004 [C(2)-H(9)]
C-O
1.207
1.2080
10.8000
0.0009 [C(3)-O(4)]
C-O
1.344
1.3380
5.0500
0.0139 [C(3)-O(5)]
O-H
0.974
0.9720
7.2000
0.0025 [O(5)-H(11)]
O-Lp
0.600
0.6000
4.6000
0.0000 [O(5)-Lp(12)]
O-Lp
1.085
0.6000
4.6000
45.0820 [O(5)-Lp(13)]
3. Butil Propanoat
Calculation started
Note: Some parameters are not finalized (Quality = 3).
Iteration
70: Minimization terminated normally because the gradient norm is less than the
157.1121
Bend:
3.4881
Stretch-Bend: -0.9652
Torsion:
-1.2100
237.4288
394.4046
Note: Due to high VDW interactions, some terms were not computed.
cubic stretch: -2.0000
quartic stretch: 2.3330
p->dielec: 1.5000
p->dieled: 1.5000
Bond
Length
R(0)
K(S)
Energy
C-C
1.534
1.5230
4.4000
0.0352 [C(1)-C(2)]
C-H
1.113
1.1130
4.6000
0.0001 [C(1)-H(10)]
C-H
1.542
1.1130
4.6000
34.8732 [C(1)-H(11)]
C-H
1.543
1.1130
4.6000
34.8870 [C(1)-H(12)]
C-C
1.801
1.5090
4.4000
16.5979 [C(2)-C(3)]
C-H
1.114
1.1130
4.6000
0.0005 [C(2)-H(13)]
C-H
1.115
1.1130
4.6000
0.0008 [C(2)-H(14)]
C-O
1.209
1.2080
10.8000
0.0005 [C(3)-O(4)]
C-O
1.363
1.3380
5.0500
0.2182 [C(3)-O(5)]
O-C
1.417
1.3890
5.3600
0.2781 [O(5)-C(6)]
O-Lp
0.601
0.6000
4.6000
0.0006 [O(5)-Lp(24)]
O-Lp
0.601
0.6000
4.6000
0.0006 [O(5)-Lp(25)]
C-C
1.534
1.5140
4.4000
0.1248 [C(6)-C(7)]
C-H
1.114
1.1110
4.6000
0.0039 [C(6)-H(15)]
C-H
1.115
1.1110
4.6000
0.0040 [C(6)-H(16)]
C-C
1.550
1.5230
4.4000
0.2154 [C(7)-C(8)]
C-H
1.116
1.1130
4.6000
0.0036 [C(7)-H(17)]
C-H
1.116
1.1130
4.6000
0.0038 [C(7)-H(18)]
C-C
1.540
1.5230
4.4000
0.0919 [C(8)-C(9)]
C-H
1.116
1.1130
4.6000
0.0031 [C(8)-H(19)]
C-H
1.116
1.1130
4.6000
0.0030 [C(8)-H(20)]
C-H
1.114
1.1130
4.6000
0.0002 [C(9)-H(21)]
C-H
1.543
1.1130
4.6000
34.8816 [C(9)-H(22)]
C-H
1.543
1.1130
4.6000
34.8841 [C(9)-H(23)]
Length
R(0)
K(S)
Energy
O-H
1.363
0.9420
4.6000
33.5564
O-H
1.363
0.9420
4.6000
33.5564
O-Lp
1.085
0.6000
4.6000
45.1037
O-Lp
0.600
0.6000
4.6000
0.0000
Metode HF
BUTANOL
------------ GAMESS Interface -----------Model: Untitled-1
H(7) 0.086108
H(8) 0.086108
H(9) 0.080039
H(10) 0.080039
H(11) 0.091559
H(12) 0.091559
H(13) 0.059284
H(14) 0.059284
H(15) 0.238498
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-1
H(6) 0.807983
H(7) 0.806142
H(8) 0.806142
H(9) 0.801778
H(10) 0.801778
H(11) 0.784318
H(12) 0.784318
H(13) 0.822609
H(14) 0.822609
H(15) 0.631794
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-1
DIPOLE-BASED
DIPOLE Z: 2.4158453E-10
-1.6525611E-10
ALPHA XZ:
-6.4301749E-08
ALPHA YZ:
1.2037453E-07
4.0525168E+01
BETA XZZ:
5.6208888E+00
BETA YZZ:
-2.3168686E+00
-6.8686464E-05
-3.6889671E+03
LOWDIN
LOWDIN
MULLIKEN
MULLIKEN
CHARGES
POPULATIONS
CHARGES
POPULATIONS
C(1)
-0.250077
6.25008
-0.558327
6.55833
C(2)
-0.167327
6.16733
-0.42969
6.42969
C(3)
-0.169446
6.16945
-0.410344
6.41034
C(4)
0.032651
5.96735
-0.041219
6.04122
O(5)
-0.402779
8.40278
-0.690947
8.69095
H(6)
0.084501
0.915499
0.192017
0.807983
H(7)
0.086108
0.913892
0.193858
0.806142
H(8)
0.086108
0.913892
0.193858
0.806142
H(9)
0.080039
0.919961
0.198222
0.801778
10
H(10)
0.080039
0.919961
0.198222
0.801778
11
H(11)
0.091559
0.908441
0.215682
0.784318
12
H(12)
0.091559
0.908441
0.215682
0.784318
13
H(13)
0.059284
0.940716
0.177391
0.822609
14
H(14)
0.059284
0.940716
0.177391
0.822609
15
H(15)
0.238498
0.761502
0.368206
0.631794
Model: Untitled-1
H(12) 0.908441
H(13) 0.940716
H(14) 0.940716
H(15) 0.761502
Charges (Mulliken Charges):
C(1) -0.558327
C(2) -0.429690
C(3) -0.410344
C(4) -0.041219
O(5) -0.690947
H(6) 0.192017
H(7) 0.193858
H(8) 0.193858
H(9) 0.198222
H(10) 0.198222
H(11) 0.215682
H(12) 0.215682
H(13) 0.177391
H(14) 0.177391
H(15) 0.368206
Mulliken Populations (Mulliken Populations):
C(1) 6.558327
C(2) 6.429690
C(3) 6.410344
C(4) 6.041219
O(5) 8.690947
H(6) 0.807983
H(7) 0.806142
H(8) 0.806142
H(9) 0.801778
H(10) 0.801778
H(11) 0.784318
H(12) 0.784318
H(13) 0.822609
H(14) 0.822609
H(15) 0.631794
Dipole = (0.021626, 1.895919, 0.000000) 1.896043 Debye
Kinetic Energy = 144521.7831 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED
DIPOLE-BASED
DIPOLE Z: 2.4158453E-10
-1.6525611E-10
ALPHA XZ:
-6.4301749E-08
ALPHA YZ:
1.2037453E-07
4.0525168E+01
BETA XZZ:
5.6208888E+00
BETA YZZ:
-2.3168686E+00
-6.8686464E-05
-3.6889671E+03
ASAM PROPANOAT
------------ GAMESS Interface -----------Model: Untitled-2
H(6) 0.905927
H(7) 0.901595
H(8) 0.907224
H(9) 0.882900
H(10) 0.891239
H(11) 0.726477
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-2
C(3) 5.160918
O(4) 8.591943
O(5) 8.694614
H(6) 0.790795
H(7) 0.781981
H(8) 0.791350
H(9) 0.744297
H(10) 0.754067
H(11) 0.595046
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-2
DIPOLE-BASED
DIPOLE Z: -1.5800343E-01
-1.5800359E-01
ALPHA XZ:
-8.6683529E-01
ALPHA YZ:
2.9864094E-01
2.5660947E+01
BETA XZZ:
-8.1133149E+00
BETA YZZ:
2.6049819E+00
-7.0616962E-01
-1.2669247E+04
LOWDIN
LOWDIN
MULLIKEN
MULLIKEN
CHARGES
POPULATIONS
CHARGES
POPULATIONS
C(1)
-0.2518
6.2518
-0.578483
6.57848
C(2)
-0.215795
6.2158
-0.516506
6.51651
C(3)
0.334465
5.66554
0.839082
5.16092
O(4)
-0.303402
8.3034
-0.591943
8.59194
O(5)
-0.348106
8.34811
-0.694614
8.69461
H(6)
0.094073
0.905927
0.209205
0.790795
H(7)
0.098405
0.901595
0.218019
0.781981
H(8)
0.092776
0.907224
0.20865
0.79135
H(9)
0.1171
0.8829
0.255703
0.744297
10
H(10)
0.108761
0.891239
0.245933
0.754067
11
H(11)
0.273523
0.726477
0.404954
0.595046
C(3) 0.334465
O(4) -0.303402
O(5) -0.348106
H(6) 0.094073
H(7) 0.098405
H(8) 0.092776
H(9) 0.117100
H(10) 0.108761
H(11) 0.273523
Lowdin Populations (Lowdin Populations):
C(1) 6.251800
C(2) 6.215795
C(3) 5.665535
O(4) 8.303402
O(5) 8.348106
H(6) 0.905927
H(7) 0.901595
H(8) 0.907224
H(9) 0.882900
H(10) 0.891239
H(11) 0.726477
Charges (Mulliken Charges):
C(1) -0.578483
C(2) -0.516506
C(3) 0.839082
O(4) -0.591943
O(5) -0.694614
H(6) 0.209205
H(7) 0.218019
H(8) 0.208650
H(9) 0.255703
H(10) 0.245933
H(11) 0.404954
Mulliken Populations (Mulliken Populations):
C(1) 6.578483
C(2) 6.516506
C(3) 5.160918
O(4) 8.591943
O(5) 8.694614
H(6) 0.790795
H(7) 0.781981
H(8) 0.791350
H(9) 0.744297
H(10) 0.754067
H(11) 0.595046
Dipole = (0.860168, -1.226181, -0.401598) 1.550706 Debye
Kinetic Energy = 166030.9082 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED
DIPOLE-BASED
DIPOLE Z: -1.5800343E-01
-1.5800359E-01
ALPHA XZ:
-8.6683529E-01
ALPHA YZ:
2.9864094E-01
2.5660947E+01
BETA XZZ:
-8.1133149E+00
BETA YZZ:
2.6049819E+00
-7.0616962E-01
-1.2669247E+04
MADYA
------------ GAMESS Interface -----------Model: Untitled-1
H(14) 0.099460
H(15) 0.084755
H(16) 0.084782
H(17) 0.089687
H(18) 0.089398
H(19) 0.089422
H(20) 0.116689
H(21) 0.116698
H(22) 0.087543
H(23) 0.104452
H(24) 0.104487
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-1
H(15) 0.915245
H(16) 0.915218
H(17) 0.910313
H(18) 0.910602
H(19) 0.910578
H(20) 0.883311
H(21) 0.883302
H(22) 0.912457
H(23) 0.895548
H(24) 0.895513
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-1
H(16) 0.206957
H(17) 0.199788
H(18) 0.199089
H(19) 0.199105
H(20) 0.251376
H(21) 0.251371
H(22) 0.194825
H(23) 0.224182
H(24) 0.224219
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-1
H(17) 0.800212
H(18) 0.800911
H(19) 0.800895
H(20) 0.748624
H(21) 0.748629
H(22) 0.805175
H(23) 0.775818
H(24) 0.775781
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-1
DIPOLE-BASED
DIPOLE Z: -9.3313398E-06
-9.3714123E-06
ALPHA XZ:
2.1373913E-04
ALPHA YZ:
-1.8576432E-03
6.3584800E+01
BETA XZZ:
-1.2279934E+01
BETA YZZ:
2.5266414E+00
-5.5543200E-03
-1.0049424E+04
LOWDIN
LOWDIN
MULLIKEN
MULLIKEN
CHARGES
POPULATIONS
CHARGES
POPULATIONS
C(1)
0.041102
5.9589
0.00072
5.99928
C(2)
-0.171302
6.1713
-0.435254
6.43525
C(3)
-0.163449
6.16345
-0.429723
6.42972
C(4)
-0.248976
6.24898
-0.560104
6.5601
O(5)
-0.149381
8.14938
-0.352435
8.35243
C(6)
0.32614
5.67386
0.926644
5.07336
C(7)
-0.22143
6.22143
-0.558549
6.55855
C(8)
-0.242729
6.24273
-0.545886
6.54589
O(9)
-0.300623
8.30062
-0.583015
8.58301
10
O(10)
-0.180642
8.18064
-0.483738
8.48374
11
H(11)
0.072233
0.927767
0.200975
0.799025
12
H(12)
0.072258
0.927742
0.200979
0.799021
13
H(13)
0.099424
0.900576
0.230749
0.769251
14
H(14)
0.09946
0.90054
0.23078
0.76922
15
H(15)
0.084755
0.915245
0.206945
0.793055
16
H(16)
0.084782
0.915218
0.206957
0.793043
17
H(17)
0.089687
0.910313
0.199788
0.800212
18
H(18)
0.089398
0.910602
0.199089
0.800911
19
H(19)
0.089422
0.910578
0.199105
0.800895
20
H(20)
0.116689
0.883311
0.251376
0.748624
21
H(21)
0.116698
0.883302
0.251371
0.748629
22
H(22)
0.087543
0.912457
0.194825
0.805175
23
H(23)
0.104452
0.895548
0.224182
0.775818
24
H(24)
0.104487
0.895513
0.224219
0.775781
H(19) 0.089422
H(20) 0.116689
H(21) 0.116698
H(22) 0.087543
H(23) 0.104452
H(24) 0.104487
Lowdin Populations (Lowdin Populations):
C(1) 5.958898
C(2) 6.171302
C(3) 6.163449
C(4) 6.248976
O(5) 8.149381
C(6) 5.673860
C(7) 6.221430
C(8) 6.242729
O(9) 8.300623
O(10) 8.180642
H(11) 0.927767
H(12) 0.927742
H(13) 0.900576
H(14) 0.900540
H(15) 0.915245
H(16) 0.915218
H(17) 0.910313
H(18) 0.910602
H(19) 0.910578
H(20) 0.883311
H(21) 0.883302
H(22) 0.912457
H(23) 0.895548
H(24) 0.895513
C(6) 5.073356
C(7) 6.558549
C(8) 6.545886
O(9) 8.583015
O(10) 8.483738
H(11) 0.799025
H(12) 0.799021
H(13) 0.769251
H(14) 0.769220
H(15) 0.793055
H(16) 0.793043
H(17) 0.800212
H(18) 0.800911
H(19) 0.800895
H(20) 0.748624
H(21) 0.748629
H(22) 0.805175
H(23) 0.775818
H(24) 0.775781
Dipole = (1.131100, -3.006368, -0.000024) 3.212107 Debye
Kinetic Energy = 309609.5388 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED
DIPOLE-BASED
DIPOLE Z: -9.3313398E-06
-9.3714123E-06
ALPHA XZ:
2.1373913E-04
ALPHA YZ:
-1.8576432E-03
6.3584800E+01
BETA XZZ:
-1.2279934E+01
BETA YZZ:
2.5266414E+00
-5.5543200E-03
-1.0049424E+04
H(22) 0.087016
H(23) 0.087042
Lowdin Populations (Lowdin Populations):
C(1) 6.253358
C(2) 6.214945
C(3) 5.656228
O(4) 8.327847
O(5) 8.305829
C(6) 5.943535
C(7) 6.171924
C(8) 6.166154
C(9) 6.249355
H(10) 0.914961
H(11) 0.902963
H(12) 0.902927
H(13) 0.879468
H(14) 0.879451
H(15) 0.920806
H(16) 0.920772
H(17) 0.909335
H(18) 0.909297
H(19) 0.916375
H(20) 0.916345
H(21) 0.912182
H(22) 0.912984
H(23) 0.912958
Charges (Mulliken Charges):
C(1) -0.557757
C(2) -0.545294
C(3) 0.919786
O(4) -0.622471
O(5) -0.736158
C(6) -0.018006
C(7) -0.429641
C(8) -0.429339
C(9) -0.559615
H(10) 0.192407
H(11) 0.212276
H(12) 0.212324
H(13) 0.256952
H(14) 0.256968
H(15) 0.211158
H(16) 0.211200
H(17) 0.214441
H(18) 0.214491
H(19) 0.204571
H(20) 0.204605
H(21) 0.197104
H(22) 0.194981
H(23) 0.195016
Mulliken Populations (Mulliken Populations):
C(1) 6.557757
C(2) 6.545294
C(3) 5.080214
O(4) 8.622471
O(5) 8.736158
C(6) 6.018006
C(7) 6.429641
C(8) 6.429339
C(9) 6.559615
H(10) 0.807593
H(11) 0.787724
H(12) 0.787676
H(13) 0.743048
H(14) 0.743032
H(15) 0.788842
H(16) 0.788800
H(17) 0.785559
H(18) 0.785509
H(19) 0.795429
H(20) 0.795395
H(21) 0.802896
H(22) 0.805019
H(23) 0.804984
Dipole = (0.644318, -1.831461, 0.000176) 1.941493 Debye
Kinetic Energy = 263197.1848 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED
DIPOLE-BASED
DIPOLE Z: 6.9307816E-05
6.9265956E-05
ALPHA XZ:
-1.1149112E-03
ALPHA YZ:
-6.2243573E-04
6.1908189E+01
BETA XZZ:
-8.5616255E+00
BETA YZZ:
1.0620140E+01
-2.9114154E-03
-5.0393490E+03
DIPOLE-BASED
DIPOLE Z: 9.4739031E-12
8.9172929E-13
ALPHA XZ:
1.2582528E-12
ALPHA YZ:
1.9262369E-11
8.1814413E-01
BETA XZZ:
-4.8309505E-07
BETA YZZ:
-8.3144216E-01
-1.0418532E-08
-5.7059633E+02
LOWDIN
LOWDIN
MULLIKEN
MULLIKEN
CHARGES
POPULATIONS
CHARGES
POPULATIONS
O(1)
-0.46003
8.46003
-0.729872
8.72987
H(2)
0.230015
0.769985
0.364936
0.635064
H(3)
0.230015
0.769985
0.364936
0.635064
DIPOLE-BASED
DIPOLE Z: 9.4739031E-12
8.9172929E-13
ALPHA XZ:
1.2582528E-12
ALPHA YZ:
1.9262369E-11
8.1814413E-01
BETA XZZ:
-4.8309505E-07
BETA YZZ:
-8.3144216E-01
-1.0418532E-08
-5.7059633E+02
METODE DFT
BUTANOL
------------ GAMESS Interface -----------Model: Untitled-1
H(8) 0.181619
H(9) 0.180453
H(10) 0.180453
H(11) 0.192827
H(12) 0.192827
H(13) 0.160448
H(14) 0.160448
H(15) 0.334903
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-1
Model: Untitled-1
DIPOLE-BASED
DIPOLE Z: 1.2789769E-10
-1.8182032E-06
ALPHA XZ:
1.4544656E-06
ALPHA YZ:
-1.4818069E-06
4.0542269E+01
BETA XZZ:
9.7169580E+00
BETA YZZ:
-5.6983280E+00
2.0374621E-04
3.4971707E+03
C(1)
LOWDIN
LOWDIN
MULLIKEN
MULLIKEN
CHARGES
POPULATIONS
CHARGES
POPULATIONS
-0.253116
6.25312
-0.529180
6.52918
C(2)
-0.161342
6.16134
-0.380874
6.38087
C(3)
-0.169676
6.16968
-0.362569
6.36257
C(4)
-0.004708
6.00471
-0.093116
6.09312
O(5)
-0.341016
8.34102
-0.577818
8.57782
H(6)
0.084693
0.915307
0.177957
0.822043
H(7)
0.086033
0.913967
0.181619
0.818381
H(8)
0.086033
0.913967
0.181619
0.818381
H(9)
0.079685
0.920315
0.180453
0.819547
10
H(10)
0.079685
0.920315
0.180453
0.819547
11
H(11)
0.088609
0.911391
0.192827
0.807173
12
H(12)
0.088609
0.911391
0.192827
0.807173
13
H(13)
0.056751
0.943249
0.160448
0.839552
14
H(14)
0.056751
0.943249
0.160448
0.839552
15
H(15)
0.22301
0.77699
0.334903
0.665097
H(9) 0.079685
H(10) 0.079685
H(11) 0.088609
H(12) 0.088609
H(13) 0.056751
H(14) 0.056751
H(15) 0.223010
Lowdin Populations (Lowdin Populations):
C(1) 6.253116
C(2) 6.161342
C(3) 6.169676
C(4) 6.004708
O(5) 8.341016
H(6) 0.915307
H(7) 0.913967
H(8) 0.913967
H(9) 0.920315
H(10) 0.920315
H(11) 0.911391
H(12) 0.911391
H(13) 0.943249
H(14) 0.943249
H(15) 0.776990
Charges (Mulliken Charges):
C(1) -0.529180
C(2) -0.380874
C(3) -0.362569
C(4) -0.093116
O(5) -0.577818
H(6) 0.177957
H(7) 0.181619
H(8) 0.181619
H(9) 0.180453
H(10) 0.180453
H(11) 0.192827
H(12) 0.192827
H(13) 0.160448
H(14) 0.160448
H(15) 0.334903
Mulliken Populations (Mulliken Populations):
C(1) 6.529180
C(2) 6.380874
C(3) 6.362569
C(4) 6.093116
O(5) 8.577818
H(6) 0.822043
H(7) 0.818381
H(8) 0.818381
H(9) 0.819547
H(10) 0.819547
H(11) 0.807173
H(12) 0.807173
H(13) 0.839552
H(14) 0.839552
H(15) 0.665097
Dipole = (0.191441, 1.609880, -0.000005) 1.621223 Debye
Kinetic Energy = 144652.3118 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED
DIPOLE Z: 1.2789769E-10
ALPHA XZ:
DIPOLE-BASED
-1.8182032E-06
1.4544656E-06
ALPHA YZ:
-1.4818069E-06
4.0542269E+01
BETA XZZ:
9.7169580E+00
BETA YZZ:
-5.6983280E+00
2.0374621E-04
3.4971707E+03
O(5) -0.261278
H(6) 0.090870
H(7) 0.095319
H(8) 0.091835
H(9) 0.109424
H(10) 0.103039
H(11) 0.248628
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-3
C(2) -0.453986
C(3) 0.629855
O(4) -0.469951
O(5) -0.549663
H(6) 0.190887
H(7) 0.200440
H(8) 0.194676
H(9) 0.224052
H(10) 0.216115
H(11) 0.359739
----------------------------------------------------- GAMESS Interface -----------Model: Untitled-3
DIPOLE-BASED
DIPOLE Z: -1.5405930E-01
-1.5404446E-01
ALPHA XZ:
-1.0781738E+00
ALPHA YZ:
3.0547927E-01
2.6226712E+01
BETA XZZ:
-5.1648254E+00
BETA YZZ:
3.5349251E+00
-4.9255871E-02
6.7800385E+02
LOWDIN
LOWDIN
MULLIKEN
MULLIKEN
CHARGES
POPULATIONS
CHARGES
POPULATIONS
C(1)
-0.251635
6.25164
-0.542164
6.54216
C(2)
-0.213157
6.21316
-0.453986
6.45399
C(3)
0.206797
5.7932
0.629855
5.37014
O(4)
-0.219842
8.21984
-0.469951
8.46995
O(5)
-0.261278
8.26128
-0.549663
8.54966
H(6)
0.09087
0.90913
0.190887
0.809113
H(7)
0.095319
0.904681
0.20044
0.79956
H(8)
0.091835
0.908165
0.194676
0.805324
H(9)
0.109424
0.890576
0.224052
0.775948
10
H(10)
0.103039
0.896961
0.216115
0.783885
11
H(11)
0.248628
0.751372
0.359739
0.640261
O(4) 8.219842
O(5) 8.261278
H(6) 0.909130
H(7) 0.904681
H(8) 0.908165
H(9) 0.890576
H(10) 0.896961
H(11) 0.751372
Charges (Mulliken Charges):
C(1) -0.542164
C(2) -0.453986
C(3) 0.629855
O(4) -0.469951
O(5) -0.549663
H(6) 0.190887
H(7) 0.200440
H(8) 0.194676
H(9) 0.224052
H(10) 0.216115
H(11) 0.359739
Mulliken Populations (Mulliken Populations):
C(1) 6.542164
C(2) 6.453986
C(3) 5.370145
O(4) 8.469951
O(5) 8.549663
H(6) 0.809113
H(7) 0.799560
H(8) 0.805324
H(9) 0.775948
H(10) 0.783885
H(11) 0.640261
Dipole = (0.474943, -1.199996, -0.391539) 1.348653 Debye
Kinetic Energy = 166206.6004 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED
DIPOLE-BASED
DIPOLE Z: -1.5405930E-01
-1.5404446E-01
ALPHA XZ:
-1.0781738E+00
ALPHA YZ:
3.0547927E-01
2.6226712E+01
BETA XZZ:
-5.1648254E+00
BETA YZZ:
3.5349251E+00
-4.9255871E-02
6.7800385E+02
O(9) -0.223511
O(10) -0.097665
H(11) 0.068117
H(12) 0.068140
H(13) 0.097089
H(14) 0.097119
H(15) 0.084807
H(16) 0.084830
H(17) 0.090506
H(18) 0.089596
H(19) 0.089615
H(20) 0.111208
H(21) 0.111209
H(22) 0.087130
H(23) 0.101382
H(24) 0.101410
Lowdin Populations (Lowdin Populations):
C(1) 6.000746
C(2) 6.167310
C(3) 6.157730
C(4) 6.251922
O(5) 8.114707
C(6) 5.808121
C(7) 6.213771
C(8) 6.246674
O(9) 8.223511
O(10) 8.097665
H(11) 0.931883
H(12) 0.931860
H(13) 0.902911
H(14) 0.902881
H(15) 0.915193
H(16) 0.915170
H(17) 0.909494
H(18) 0.910404
H(19) 0.910385
H(20) 0.888792
H(21) 0.888791
H(22) 0.912870
H(23) 0.898618
H(24) 0.898590
Charges (Mulliken Charges):
C(1) -0.052482
C(2) -0.387486
C(3) -0.382649
C(4) -0.530815
O(5) -0.290095
C(6) 0.704480
C(7) -0.493703
C(8) -0.516258
O(9) -0.462457
O(10) -0.355476
H(11) 0.182320
H(12) 0.182330
H(13) 0.209322
H(14) 0.209344
H(15) 0.190133
H(16) 0.190159
H(17) 0.186490
H(18) 0.187265
H(19) 0.187274
H(20) 0.225229
H(21) 0.225217
H(22) 0.179144
H(23) 0.206341
H(24) 0.206372
Mulliken Populations (Mulliken Populations):
C(1) 6.052482
C(2) 6.387486
C(3) 6.382649
C(4) 6.530815
O(5) 8.290095
C(6) 5.295520
C(7) 6.493703
C(8) 6.516258
O(9) 8.462457
O(10) 8.355476
H(11) 0.817680
H(12) 0.817670
H(13) 0.790678
H(14) 0.790656
H(15) 0.809867
H(16) 0.809841
H(17) 0.813510
H(18) 0.812735
H(19) 0.812726
H(20) 0.774771
H(21) 0.774783
H(22) 0.820856
H(23) 0.793659
H(24) 0.793628
Dipole = (1.311906, -2.540368, 0.000072) 2.859120 Debye
Kinetic Energy = 309951.3138 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED
DIPOLE-BASED
DIPOLE Z: 2.8405623E-05
2.8486273E-05
ALPHA XZ:
-7.2529858E-05
ALPHA YZ:
3.1350598E-05
6.3835437E+01
BETA XZZ:
-1.3309146E+01
BETA YZZ:
3.2906624E+00
-1.3454380E-03
5.3030526E+03
C(7) -0.171836
C(8) -0.161086
C(9) -0.252331
H(10) 0.084248
H(11) 0.094036
H(12) 0.094062
H(13) 0.114163
H(14) 0.114171
H(15) 0.079505
H(16) 0.079528
H(17) 0.089072
H(18) 0.089101
H(19) 0.083244
H(20) 0.083266
H(21) 0.088257
H(22) 0.087304
H(23) 0.087324
Lowdin Populations (Lowdin Populations):
C(1) 6.256801
C(2) 6.209987
C(3) 5.784760
O(4) 8.242430
O(5) 8.199552
C(6) 5.988498
C(7) 6.171836
C(8) 6.161086
C(9) 6.252331
H(10) 0.915752
H(11) 0.905964
H(12) 0.905938
H(13) 0.885837
H(14) 0.885829
H(15) 0.920495
H(16) 0.920472
H(17) 0.910928
H(18) 0.910899
H(19) 0.916756
H(20) 0.916734
H(21) 0.911743
H(22) 0.912696
H(23) 0.912676
Charges (Mulliken Charges):
C(1) -0.527874
C(2) -0.486370
C(3) 0.708370
O(4) -0.497133
O(5) -0.553979
C(6) -0.077788
C(7) -0.385826
C(8) -0.382146
C(9) -0.530330
H(10) 0.176782
H(11) 0.195026
H(12) 0.195052
H(13) 0.229403
H(14) 0.229397
H(15) 0.197382
H(16) 0.197398
H(17) 0.194372
H(18) 0.194397
H(19) 0.186905
H(20) 0.186918
H(21) 0.183405
H(22) 0.183309
H(23) 0.183330
Mulliken Populations (Mulliken Populations):
C(1) 6.527874
C(2) 6.486370
C(3) 5.291630
O(4) 8.497133
O(5) 8.553979
C(6) 6.077788
C(7) 6.385826
C(8) 6.382146
C(9) 6.530330
H(10) 0.823218
H(11) 0.804974
H(12) 0.804948
H(13) 0.770597
H(14) 0.770603
H(15) 0.802618
H(16) 0.802602
H(17) 0.805628
H(18) 0.805603
H(19) 0.813095
H(20) 0.813082
H(21) 0.816595
H(22) 0.816691
H(23) 0.816670
Dipole = (0.826259, -1.535133, 0.000127) 1.743370 Debye
Kinetic Energy = 263437.6309 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED
DIPOLE-BASED
DIPOLE Z: 4.9855619E-05
4.9909394E-05
ALPHA XZ:
-7.9235373E-04
ALPHA YZ:
-3.4132338E-04
6.1931518E+01
BETA XZZ:
-1.1798671E+01
BETA YZZ:
3.8288437E+00
1.8137088E-02
1.3039514E+02
AIR
------------ GAMESS Interface -----------Model: Untitled-5
DIPOLE-BASED
DIPOLE Z: -5.0922229E-11
8.5756265E-13
ALPHA XZ:
-8.6967470E-12
ALPHA YZ:
-1.1278187E-07
8.8445188E-01
BETA XZZ:
9.1805815E-04
BETA YZZ:
2.5592500E+00
-5.6312546E-07
3.5286742E+02
LOWDIN
LOWDIN
MULLIKEN
MULLIKEN
CHARGES
POPULATIONS
CHARGES
POPULATIONS
O(1)
-0.425126
8.42513
-0.658743
8.65874
H(2)
0.212563
0.787437
0.329371
0.670629
H(3)
0.212563
0.787437
0.329371
0.670629
O(1) 8.425126
H(2) 0.787437
H(3) 0.787437
Charges (Mulliken Charges):
O(1) -0.658743
H(2) 0.329371
H(3) 0.329371
Mulliken Populations (Mulliken Populations):
O(1) 8.658743
H(2) 0.670629
H(3) 0.670629
Dipole = (-0.000002, 2.271498, 0.000000) 2.271498 Debye
Kinetic Energy = 47455.3386 Kcal/Mol
Polarizibility:
AXIAL COMPONENTS WITH BASE FIELD OF 0.0010
ENERGY-BASED
DIPOLE-BASED
DIPOLE Z: -5.0922229E-11
8.5756265E-13
ALPHA XZ:
-8.6967470E-12
ALPHA YZ:
-1.1278187E-07
8.8445188E-01
BETA XZZ:
9.1805815E-04
BETA YZZ:
2.5592500E+00
-5.6312546E-07
3.5286742E+02
Butanol
Total Charge Density
Molecular Orbital
Asam Propanoat
Total Charge Density
Molecular Orbital
Madya
Total Charge Density
Molecular Orbital
Produk
Total Charge Density
Molecular Orbital
Air
Total Charge Density
Molecular Orbital