GENERAL INFO

Title: phenolate-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315264
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 2
Charge 0

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 -305.99903443 Eh
Nuclear Repulsion 260.75182534 Eh
Electronic Energy -566.75085977 Eh
One Electron Energy -930.52406315 Eh
Two Electron Energy 363.77320338 Eh
Potential Energy -611.20027165 Eh
Kinetic Energy 305.20123722 Eh
Virial Ratio 2.00261400
MP2 Energy -306.58640937 Eh
Dispersion correction -0.007752987 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.18634 2.81827 -1.36806
y 1.47187 -0.99053 0.48134
z 0.02591 -0.01708 0.00883
μ [Debye] 3.68637

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -305.99903443 Eh
Final Single Point Energy -306.59416236
Nuclear Repulsion 260.75182534 Eh
<S^2> 1.007 (expected value: 0.75)
MP2 Energy -306.58640937 Eh
Dispersion correction -0.007752987 Eh

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