GENERAL INFO

Title: /ethylbenzene/ethylbenzene-opt ethylbenzene_opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5925
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C8H10
Calculation type: Geometry optimization Minimum
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
H1 C2 1.102181
C2 C4 1.505593
C2 H15 1.102263
C2 C3 1.526802
C3 H18 1.101049
C3 H16 1.101381
C3 H17 1.101315
C4 C5 1.400396
C4 C13 1.400525
C5 H12 1.094254
C5 C6 1.394319
C6 C8 1.394751
C6 H7 1.093188
C8 C10 1.394851
C8 H9 1.092876
C10 C13 1.394163
C10 H11 1.093167
C13 H14 1.094261

Solvation input

CPCM Dielectric -0.00257514549042Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -310.28141763555163 Eh
Nuclear Repulsion 342.54065837213074 Eh
Electronic Energy -652.81951416613470 Eh
One Electron Energy -1095.58532151107147 Eh
Two Electron Energy 442.76580734493672 Eh
Potential Energy -617.38185848022988 Eh
Kinetic Energy 307.10044084467825 Eh
Virial Ratio 2.01035809907053

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -310.28141764 Eh
CPCM Dielectric -0.00257515 Eh
Nuclear Repulsion 342.54065837 Eh
Zero point vibrational energy 0.15733591 Eh

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