GENERAL INFO

Title: nitrobenzene_protonated-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319934
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C6H6NO2
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 2

Bond distances

Atom1 Atom2 Distance
O1 N2 1.313776
O1 H10 0.978751
N2 C3 1.396736
N2 O9 1.179662
C3 C4 1.403793
C3 C8 1.403638
C4 C5 1.374875
C4 H11 1.081258
C5 C6 1.393868
C5 H12 1.080434
C6 C7 1.393508
C6 H13 1.081828
C7 C8 1.376089
C7 H14 1.080431
C8 H15 1.080140

Total SCF energy

Value Units
Total Energy -435.42951356 Eh
Nuclear Repulsion 427.83751852 Eh
Electronic Energy -863.26703208 Eh
One Electron Energy -1414.24184674 Eh
Two Electron Energy 550.97481465 Eh
Potential Energy -870.17510680 Eh
Kinetic Energy 434.74559324 Eh
Virial Ratio 2.00157315
MP2 Energy -436.22796989 Eh
Dispersion correction -0.009852653 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.96811 -3.96625 1.00185
y -0.57051 0.31851 -0.25200
z 0.34050 -0.30762 0.03288
μ [Debye] 2.62716

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -435.42951356 Eh
Nuclear Repulsion 427.83751852 Eh
<S^2> 1.056 (expected value: 0.75)
MP2 Energy -436.22796989 Eh
Dispersion correction -0.009852653 Eh

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