GENERAL INFO

Title: phenolate-2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315263
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 -305.67420932 Eh
Nuclear Repulsion 260.75182534 Eh
Electronic Energy -566.42603466 Eh
One Electron Energy -919.38919804 Eh
Two Electron Energy 352.96316338 Eh
Potential Energy -610.48340276 Eh
Kinetic Energy 304.80919344 Eh
Virial Ratio 2.00283789
MP2 Energy -306.27447875 Eh
Dispersion correction -0.007752987 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.18634 2.42673 -1.75961
y 1.47187 -0.85245 0.61942
z 0.02591 -0.01454 0.01137
μ [Debye] 4.74168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -305.67420932 Eh
Final Single Point Energy -306.28223174
Nuclear Repulsion 260.75182534 Eh
MP2 Energy -306.27447875 Eh
Dispersion correction -0.007752987 Eh

Report data Creative Commons License
This HTML file Creative Commons License