GENERAL INFO

Title: biphenyl_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398396
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 1.483974
C1 C5 1.391532
C1 C3 1.391533
C2 C6 1.391531
C2 C4 1.391533
C3 C7 1.387062
C3 H13 1.082791
C4 C8 1.387063
C4 H14 1.082790
C5 C9 1.387065
C5 H15 1.082790
C6 C10 1.387065
C6 H16 1.082792
C7 C11 1.386998
C7 H17 1.082254
C8 H18 1.082254
C8 C12 1.386998
C9 C11 1.386999
C9 H19 1.082253
C10 H20 1.082253
C10 C12 1.386998
C11 H21 1.082074
C12 H22 1.082074

Total SCF energy

Value Units
Total Energy -463.32274035 Eh
Nuclear Repulsion 601.85630847 Eh
Electronic Energy -1065.17904882 Eh
One Electron Energy -1817.13951103 Eh
Two Electron Energy 751.96046222 Eh
Potential Energy -924.52440480 Eh
Kinetic Energy 461.20166445 Eh
Virial Ratio 2.00459902
Dispersion correction -0.007042811 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00000 -0.00000 -0.00000
y 0.00025 -0.00021 0.00003
z 0.00004 -0.00004 0.00001
μ [Debye] 0.00008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -463.32274035 Eh
Final Single Point Energy -463.32978316
Nuclear Repulsion 601.85630847 Eh
Dispersion correction -0.007042811 Eh

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