GENERAL INFO

Title: phenol-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319937
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 2
Charge 1

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 -306.33536511 Eh
Nuclear Repulsion 272.57854638 Eh
Electronic Energy -578.91391149 Eh
One Electron Energy -943.89947782 Eh
Two Electron Energy 364.98556633 Eh
Potential Energy -611.94633299 Eh
Kinetic Energy 305.61096788 Eh
Virial Ratio 2.00237032
MP2 Energy -306.92941089 Eh
Dispersion correction -0.008108162 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.08046 1.73875 -0.34171
y -0.60826 0.05929 -0.54897
z 0.06929 -0.08562 -0.01633
μ [Debye] 1.64413

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -306.33536511 Eh
Final Single Point Energy -306.93751906
Nuclear Repulsion 272.57854638 Eh
<S^2> 0.834 (expected value: 0.75)
MP2 Energy -306.92941089 Eh
Dispersion correction -0.008108162 Eh

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