GENERAL INFO

Title: phenolate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315265
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C6H5O
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 -1

Bond distances

Atom1 Atom2 Distance
O1 C2 1.250821
C2 C3 1.443081
C2 C7 1.442984
C3 C4 1.379463
C3 H8 1.085957
C4 C5 1.395486
C4 H9 1.087765
C5 C6 1.395654
C5 H10 1.083256
C6 C7 1.379317
C6 H11 1.087791
C7 H12 1.085894

Total SCF energy

Value Units
Total Energy -306.04881751 Eh
Nuclear Repulsion 260.75182534 Eh
Electronic Energy -566.80064284 Eh
One Electron Energy -941.01937721 Eh
Two Electron Energy 374.21873437 Eh
Potential Energy -611.33064771 Eh
Kinetic Energy 305.28183021 Eh
Virial Ratio 2.00251239
MP2 Energy -306.67891306 Eh
Dispersion correction -0.007752987 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -4.18634 2.55323 -1.63310
y 1.47187 -0.89794 0.57393
z 0.02591 -0.01541 0.01050
μ [Debye] 4.39998

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -306.04881751 Eh
Final Single Point Energy -306.68666604
Nuclear Repulsion 260.75182534 Eh
MP2 Energy -306.67891306 Eh
Dispersion correction -0.007752987 Eh

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