GENERAL INFO

Title: PBE-D4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495015
Program: Orca 5.0.3 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C7H6
Calculation type: Single point
Method: DFT ( PBE )

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 1.393492
C1 H10 1.081150
C1 C12 1.383040
C2 C5 1.395365
C2 H11 1.082254
C3 C4 1.416895
C3 C6 1.432490
C3 C12 1.414517
C4 H7 1.082157
C4 C5 1.381857
C5 H8 1.081389
C6 H9 1.106329
C12 H13 1.080977

Total SCF energy

Value Units
Total Energy -269.97211209 Eh
Nuclear Repulsion 251.10856718 Eh
Electronic Energy -521.08067927 Eh
One Electron Energy -859.41876988 Eh
Two Electron Energy 338.33809061 Eh
Potential Energy -538.84638592 Eh
Kinetic Energy 268.87427383 Eh
Virial Ratio 2.00408309

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.61887 -0.14598 -1.76485
y 0.60105 -0.42252 0.17853
z -0.18402 -0.00560 -0.18962
μ [Debye] 4.53449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -269.97211209 Eh
Dispersion correction -0.01280505 Eh
Final Single Point Energy -269.98491714 Eh
Nuclear Repulsion 251.10856718 Eh

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