GENERAL INFO

Title: phenol-2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319936
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C6H6O
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
O1 C2 1.349963
O1 H8 0.960264
C2 C7 1.392092
C2 C3 1.391379
C3 C4 1.387141
C3 H9 1.085100
C4 C5 1.385421
C4 H10 1.082143
C5 C6 1.388831
C5 H11 1.081233
C6 C7 1.383836
C6 H12 1.082189
C7 H13 1.082067

Total SCF energy

Value Units
Total Energy -305.78213978 Eh
Nuclear Repulsion 272.57854638 Eh
Electronic Energy -578.36068616 Eh
One Electron Energy -932.27614190 Eh
Two Electron Energy 353.91545574 Eh
Potential Energy -611.03948812 Eh
Kinetic Energy 305.25734835 Eh
Virial Ratio 2.00171918
MP2 Energy -306.37804907 Eh
Dispersion correction -0.008108162 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.08046 1.33861 -0.74185
y -0.60826 0.05946 -0.54880
z 0.06929 -0.06505 0.00423
μ [Debye] 2.34555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -305.78213978 Eh
Final Single Point Energy -306.38615723
Nuclear Repulsion 272.57854638 Eh
MP2 Energy -306.37804907 Eh
Dispersion correction -0.008108162 Eh

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