GENERAL INFO

Title: anilazine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400481
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 1.736609
Cl2 C15 1.712276
Cl3 C16 1.712108
N4 H17 1.012081
N4 C11 1.339789
N4 C8 1.395216
N5 C16 1.307152
N5 C11 1.332791
N6 C15 1.300529
N6 C11 1.344371
N7 C16 1.316215
N7 C15 1.323837
C8 C9 1.402201
C8 C10 1.395211
C9 C12 1.383135
C10 H18 1.076350
C10 C13 1.385380
C12 H19 1.081312
C12 C14 1.385098
C13 H20 1.081454
C13 C14 1.384876
C14 H21 1.080973

Solvation input

CPCM Dielectric -0.01338171Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1945.68243704 Eh
Nuclear Repulsion 1332.63211164 Eh
Electronic Energy -3278.31454868 Eh
One Electron Energy -5321.27208299 Eh
Two Electron Energy 2042.95753431 Eh
Potential Energy -3887.16308633 Eh
Kinetic Energy 1941.48064929 Eh
Virial Ratio 2.00216422
Dispersion correction -0.008656849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.02052 17.29544 -1.72509
y -7.73753 7.32728 -0.41025
z 0.00334 -0.00271 0.00063
μ [Debye] 4.50712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1945.68243704 Eh
Final Single Point Energy -1945.69109389
CPCM Dielectric -0.01338171 Eh
Nuclear Repulsion 1332.63211164 Eh
Dispersion correction -0.008656849 Eh

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