GENERAL INFO

Title: anilazine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400483
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 1.736895
Cl2 C15 1.714068
Cl3 C16 1.713849
N4 H17 1.012346
N4 C11 1.339906
N4 C8 1.394476
N5 C16 1.307022
N5 C11 1.332484
N6 C15 1.300385
N6 C11 1.343502
N7 C16 1.315518
N7 C15 1.323199
C8 C9 1.402266
C8 C10 1.395734
C9 C12 1.383113
C10 H18 1.077069
C10 C13 1.385234
C12 H19 1.081555
C12 C14 1.385000
C13 H20 1.081794
C13 C14 1.384831
C14 H21 1.081312

Solvation input

CPCM Dielectric -0.01188156Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1945.69045393 Eh
Nuclear Repulsion 1332.56304573 Eh
Electronic Energy -3278.25349966 Eh
One Electron Energy -5321.13715431 Eh
Two Electron Energy 2042.88365465 Eh
Potential Energy -3887.16735580 Eh
Kinetic Energy 1941.47690186 Eh
Virial Ratio 2.00217028
Dispersion correction -0.008661051 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.99652 17.33364 -1.66288
y -7.72651 7.32948 -0.39703
z 0.00326 -0.00266 0.00060
μ [Debye] 4.34551

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1945.69045393 Eh
Final Single Point Energy -1945.69911498
CPCM Dielectric -0.01188156 Eh
Nuclear Repulsion 1332.56304573 Eh
Dispersion correction -0.008661051 Eh

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