GENERAL INFO

Title: /A1/A1-opt A1_opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5931
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C9H10
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
C1 H17 1.098422
C1 H18 1.102521
C1 H19 1.101875
C1 C2 1.502496
C2 C3 1.484871
C2 C9 1.343421
C3 C8 1.405740
C3 C4 1.404228
C4 H10 1.091583
C4 C5 1.394005
C5 C6 1.393136
C5 H11 1.092996
C6 C7 1.395965
C6 H12 1.092767
C7 H13 1.093029
C7 C8 1.390929
C8 H14 1.092165
C9 H15 1.093321
C9 H16 1.092601

Solvation input

CPCM Dielectric -0.00329187730126Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -348.29285528640213 Eh
Nuclear Repulsion 402.24406054127604 Eh
Electronic Energy -750.53363882555277 Eh
One Electron Energy -1265.42990251381843 Eh
Two Electron Energy 514.89626368826566 Eh
Potential Energy -693.08238361269241 Eh
Kinetic Energy 344.78952832629034 Eh
Virial Ratio 2.01016076960666

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -348.29285529 Eh
CPCM Dielectric -0.00329188 Eh
Nuclear Repulsion 402.24406054 Eh
Zero point vibrational energy 0.16223325 Eh

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