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CHEM F341 : Chemical Experimentation Lab 2

Experiment 1

Electronic structure computation and conformational analysis

Submitted by:
Aditya Gaur
2014B2A2585P

Theory:

In the experiment first we have optimised the geometry on the first day then with the help of
the optimised geometry we have found the conformers of the compound by changing the
dihedral angle.

Many softwares are there for these aforementioned task but we have used molden and iq mol.
With the help of these softwares we can do these task easily.

Part 1)
Day 1: Experiment Data ->

Nuclear repulsion energy: 347.9158685991 hartrees

Total energy in the final basis set: -382.5431269842 hartrees

Geometric Parameters of molecules for optimized Geometry:


C
O 1 R1
H 2 R2 1 A2
C 1 R3 2 A3 3 D3
H 4 R4 1 A4 2 D4
C 4 R5 1 A5 2 D5
H 6 R6 4 A6 1 D6
C 6 R7 4 A7 1 D7
O 8 R8 6 A8 4 D8
H 9 R9 8 A9 6 D9
C 8 R10 6 A10 4 D10
H 11 R11 8 A11 9 D11
C 11 R12 8 A12 6 D12
H 13 R13 11 A13 8 D13

R1 1.35811
R2 0.95099
R3 1.38086
R4 1.07766
R5 1.37909
R6 1.07489
R7 1.37852
R8 1.35811
R9 0.95099
R10 1.38086
R11 1.07660
R12 1.37909
R13 1.07489
A2 110.215
A3 122.782
A4 119.173
A5 120.096
A6 119.561
A7 120.471
A8 122.782
A9 110.215
A10 119.433
A11 119.968
A12 120.096
A13 120.731
D3 0.0
D4 0.0
D5 180.0
D6 180.0
D7 0.0
D8 180.0
D9 180.0
D10 0.0
D11 0.0
D12 0.0
D13 180.0
Part 2)
Case (i) : When dihedral angle D3=0.0

Nuclear Repulsion Energy : 348.0114578812 hartrees


Total HF Energy : -380.44744698 hartrees
Total CCSD Energy : -381.62928016 hartrees
Correlation Energy : -1.18183318 hartrees
Total energized ionized/excited state : -381.59152455 hartrees
Excitation/ Ionization Energy : 7.6422 eV
Case (ii) : When dihedral angle D3=45.0

Nuclear Repulsion Energy : 347.8707713902 hartrees


Total HF Energy : -380.44799928 hartrees
Total CCSD Energy : -381.62907699 hartrees
Correlation Energy : -1.18107771 hartrees
Total energized ionized/excited state : -381.34205838 hartrees
Excitation/ Ionization Energy : 7.8159 eV
Case (iii) : When dihedral angle D3=90.0

Nuclear Repulsion Energy : 347.9518402303 hartrees


Total HF Energy : -380.44428671 hartrees
Total CCSD Energy : -381.62434554 hartrees
Correlation Energy : -1.18005883 hartrees
Total energized ionized/excited state : -381.58582112 hartrees
Excitation/ Ionization Energy : 8.0531 eV
Case (iv) : When dihedral angle D3=135.0

Nuclear Repulsion Energy : 348.0364063281 hartrees


Total HF Energy : --380.44449400 hartrees
Total CCSD Energy : -381.62558780 hartrees
Correlation Energy : -1.18109380 hartrees
Total energized ionized/excited state : -381.58746733 hartrees
Excitation/ Ionization Energy : 7.8264 eV
Case (v) : When dihedral angle D3=180.0

Nuclear Repulsion Energy : 348.1085501481 hartrees


Total HF Energy : -380.44524196 hartrees
Total CCSD Energy : -381.62711328 hartrees
Correlation Energy : -1.18187132 hartrees
Total energy of ionized/excited state : -381.58931001 hartrees
Excitation/ Ionization Energy : 7.6548 eV
Total energy of Nuclear
Total
Dihedral IP/EE excited/ionized Repulsion
CCSD
Angle (in state Energy
Energy
D11 eV) (in hartrees) (in hartrees)
(in hartrees)
0 7.6422 -381.62928016 -381.59152455 348.0114578812
45 7.8159 -381.62907699 -381.34205838 347.8707713902
90 8.0531 -381.62434554 -381.58582112 347.9518402303
135 7.8264 -381.62558780 -381.58746733 348.0364063281
180 7.6548 -381.62711328 -381.58931001 348.1085501481

IP vs Dihedral angles:
8.1

8.05 90, 8.0531

7.95

7.9

7.85
135, 7.8264 Series1
45, 7.8159
7.8

7.75

7.7

7.65 180, 7.6548


0, 7.6422
7.6
0 50 100 150 200
CCSD vs dihedral angle:
-381.624
0 50 100
90, -381.6243455 150 200

-381.625

135, -381.6255878
-381.626

-381.627 Series1
180, -381.6271133

-381.628

-381.629 45, -381.629077


0, -381.6292802

-381.63

Energy of excited states vs dihedral angle:

-381.3
0 50 100 150 200
45, -381.3420584
-381.35

-381.4

-381.45
Series1
-381.5

-381.55

0, -381.5915246 90, -381.5858211 135, -381.5874673180, -381.58931


-381.6

-381.65
Nuclear repulsion energy vs dihedral angle:

348.15
180,
348.1 348.1085501

348.05 135,
348.0364063
0, 348.0114579
348
Series1
90,
347.95
347.9518402

347.9
45,
347.8707714
347.85
0 50 100 150 200

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