Kimia Komputasi
MODUL II
11161113
3 FA 3
2019
I. TUJUAN
1. Menggambar stuktur 3D (3 dimensi) senyawa turunan sulfonamide no. 09 dengan
menggunakan program Gaussian View 5.0.
2. Melakukan optimasi geometri molekul senyawa turunan sulfonamide no. 09 dengan
metode semi-empirical dan hartree-fock menggunakan program Gaussian View.
3. Menentukan sifat fisika kimia senyawa turunan sulfonamide no. 09 dengan
menggunakan program Gaussian View 5.0.
Semi-empirical
Hartree-fock
4. Menganalisis hasil perhitungan termokimia.
N-hydroxy-3-((N-phenethyl-1-phenoxymethyl)sulphonamide)propanamide
3. Metode Semi-Empirical
Struktur Kimia Hasil Optimasi
Visualisasi HOMO-LUMO
Perhitungan Kimia
Correction
Perhitungan :
a. Energi pada optimasi geometri = energi elektronik (Eele)
Eele = −0,15346870 a.u
= −0,15346870 × (4,3598 × 10−18 )
= −6,690928383 × 10−19 J
b. Energi dalam molekul pada suhu 0 K (E0K)
Zero-point correction to energy = 0,392911 × (4,3598 × 10−18 )
= 1,713013378 × 10−18 J
E dlm molekul = −6,690928383 × 10−19 + 1,713013378 × 10−18
= 1,04392054 × 10−18 J
c. Energi pada suhu 298.15 K (E298.15K)
Thermal correction to energy = 0,418032 × (4,3598 × 10−18 )
= 1,822535914 × 10−18 J
d. H=Eele +thermal correction to enthalpy
Thermal correction to enthalpy = 0,418976 × 4,3598 × 10−18
= 1,826651565 × 10−18
H = Eele +thermal correction to enthalpy
= −6,690928383 + 1,826651565 × 10−18
= −6,690928383 J
e. 𝜆max
HOMO = −0,34664
LUMO = −0,3905
ℎ × 𝑐 = 1.986 × 10−25 J m
∆E = HOMO-LUMO
= (−0,34664 + 0,3905) × 4,3598 × 10−18
= (0,04386) × 4,3598 × 10−18
= 1,91220828 × 10−19 m
ℎ×𝑐
λ = Δ𝐸
1,986×10−25
= 1,91220828×10−19 × 109 = 103,8589792 nm
4. Metode Hartree-Fock
Struktur Kimia Hasil Optimasi
Molecular Orbitals (MOs)
Visualisasi HOMO-LUMO
Visualisasi HOMO-LUMO
Perhitungan Kimia
Energy geometri / energy elektronik (Eele)
Correction
Perhitungan :
a. Energi pada optimasi geometri = energi elektronik (Eele)
Eele = −1566,40950698 a.u
= −1566,40950698 × (4,3598 × 10−18 )
= −6,829232169 × 10−15 J
b. Energi dalam molekul pada suhu 0 K (E0K)
Zero-point correction to energy = 0,417099 × (4,3598 × 10−18 )
= 1,81846822 × 10−18 J
E dlm molekul = −6,829232169 × 10−15 + 1,81846822 × 10−18
= −6,827413671 × 10−15 J
c. Energi pada suhu 298.15 K (E298.15K)
Thermal correction to energy = 0,440248 × (4,3598 × 10−18 )
= 1,91939323 × 10−18 J
d. H=Eele +thermal correction to enthalpy
Thermal correction to enthalpy = 0,441192 × (4,3598 × 10−18 )
= 1,923508882 × 10−18
H = Eele +thermal correction to enthalpy
= −6,690928383 + 1,826651565 × 10−18
= −6,690928383 J
e. 𝜆max
HOMO = −0,33592
LUMO = 0,12501
ℎ × 𝑐 = 1.986 × 10−25 J m
∆E = HOMO-LUMO
= (−0,33592 − 0,12501) × 4,3598 × 10−18
= (−0,46093) × 4,3598 × 10−18
= −2,009562614 × 10−18 m
ℎ×𝑐
λ = Δ𝐸
1,986×10−25
= −2,009562614×10−18 × 109 = −98,8274755 nm