GENERAL INFO

Title: biphenyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398394
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H10
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 C2 1.485108
C1 C5 1.392958
C1 C3 1.392960
C2 C6 1.392958
C2 C4 1.392960
C3 C7 1.388461
C3 H13 1.083366
C4 C8 1.388462
C4 H14 1.083366
C5 C9 1.388464
C5 H15 1.083366
C6 C10 1.388464
C6 H16 1.083365
C7 C11 1.388305
C7 H17 1.082760
C8 H18 1.082760
C8 C12 1.388305
C9 C11 1.388305
C9 H19 1.082761
C10 H20 1.082760
C10 C12 1.388305
C11 H21 1.082600
C12 H22 1.082600

Solvation input

CPCM Dielectric -0.00972538Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -463.33405052 Eh
Nuclear Repulsion 601.29068524 Eh
Electronic Energy -1064.62473575 Eh
One Electron Energy -1816.46249354 Eh
Two Electron Energy 751.83775779 Eh
Potential Energy -924.51536504 Eh
Kinetic Energy 461.18131452 Eh
Virial Ratio 2.00466787
Dispersion correction -0.007033487 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 -0.00000 -0.00000
y 0.00029 -0.00024 0.00005
z 0.00008 -0.00006 0.00002
μ [Debye] 0.00015

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -463.33405052 Eh
Final Single Point Energy -463.34108401
CPCM Dielectric -0.00972538 Eh
Nuclear Repulsion 601.29068524 Eh
Dispersion correction -0.007033487 Eh

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