GENERAL INFO

Title: nitrobenzene-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320239
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C6H5NO2
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
C1 C6 1.387492
C1 C2 1.387415
C1 H10 1.081749
C2 C3 1.384780
C2 H11 1.081309
C3 C4 1.385817
C3 H12 1.079936
C4 N7 1.463237
C4 C5 1.385686
C5 C6 1.384711
C5 H13 1.079924
C6 H14 1.081296
N7 O8 1.206010
N7 O9 1.205912

Total SCF energy

Value Units
Total Energy -435.26806872 Eh
Nuclear Repulsion 415.46307339 Eh
Electronic Energy -850.73114211 Eh
One Electron Energy -1402.10231055 Eh
Two Electron Energy 551.37116844 Eh
Potential Energy -869.68247806 Eh
Kinetic Energy 434.41440934 Eh
Virial Ratio 2.00196508
MP2 Energy -436.09552839 Eh
Dispersion correction -0.009592602 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.74059 4.09275 -3.64785
y -0.18992 0.10052 -0.08940
z 0.51859 -0.27460 0.24399
μ [Debye] 9.29558

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -435.26806872 Eh
Final Single Point Energy -436.10512099
Nuclear Repulsion 415.46307339 Eh
<S^2> 0.807 (expected value: 0.75)
MP2 Energy -436.09552839 Eh
Dispersion correction -0.009592602 Eh

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