GENERAL INFO

Title: /styrene/styrene-opt styrene_opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5889
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C8H8
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 C3 1.096362
H2 C4 1.092479
C3 C7 1.469166
C3 C6 1.339137
C4 C7 1.405576
C4 C8 1.390335
H5 C8 1.092983
C6 H16 1.092694
C6 H15 1.093931
C7 C9 1.403655
C8 C10 1.397238
C9 C11 1.393392
C9 H12 1.093720
C10 C11 1.393621
C10 H13 1.092760
C11 H14 1.092943

Solvation input

CPCM Dielectric -0.00325268999254Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -309.05343083147091 Eh
Nuclear Repulsion 322.20752089314720 Eh
Electronic Energy -631.25766848482249 Eh
One Electron Energy -1053.54957297037004 Eh
Two Electron Energy 422.29190448554760 Eh
Potential Energy -615.07674417089356 Eh
Kinetic Energy 306.02331333942260 Eh
Virial Ratio 2.00990159036899

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -309.05343083 Eh
CPCM Dielectric -0.00325269 Eh
Nuclear Repulsion 322.20752089 Eh
Zero point vibrational energy 0.13409868 Eh

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