GENERAL INFO

Title: anilazine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400485
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H5Cl3N4
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C9 1.735210
Cl2 C15 1.709944
Cl3 C16 1.710876
N4 H17 1.010639
N4 C11 1.344045
N4 C8 1.393407
N5 C16 1.311526
N5 C11 1.331147
N6 C15 1.303858
N6 C11 1.341478
N7 C16 1.314879
N7 C15 1.323853
C8 C9 1.401291
C8 C10 1.395178
C9 C12 1.382303
C10 H18 1.077003
C10 C13 1.384477
C12 H19 1.080895
C12 C14 1.384203
C13 H20 1.081370
C13 C14 1.384341
C14 H21 1.080875

Total SCF energy

Value Units
Total Energy -1945.67177140 Eh
Nuclear Repulsion 1333.06514253 Eh
Electronic Energy -3278.73691394 Eh
One Electron Energy -5322.18761541 Eh
Two Electron Energy 2043.45070147 Eh
Potential Energy -3887.17143305 Eh
Kinetic Energy 1941.49966165 Eh
Virial Ratio 2.00214891
Dispersion correction -0.008662847 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.00442 17.80675 -1.19767
y -7.72725 7.41037 -0.31689
z 0.00284 -0.00256 0.00028
μ [Debye] 3.14899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1945.6717714 Eh
Final Single Point Energy -1945.68043425
Nuclear Repulsion 1333.06514253 Eh
Dispersion correction -0.008662847 Eh

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