GENERAL INFO

Title: anilazine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400480
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 1.725888
Cl2 C15 1.714710
Cl3 C16 1.713081
N4 C11 1.332419
N4 H17 1.011704
N4 C8 1.410061
N5 C16 1.302111
N5 C11 1.342878
N6 C15 1.303962
N6 C11 1.338487
N7 C16 1.321657
N7 C15 1.319680
C8 C10 1.388877
C8 C9 1.393640
C9 C12 1.385954
C10 H18 1.082230
C10 C13 1.385491
C12 C14 1.386497
C12 H19 1.081393
C13 C14 1.387086
C13 H20 1.081367
C14 H21 1.081526

Solvation input

CPCM Dielectric -0.02120311Eh

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 -1945.68341801 Eh
Nuclear Repulsion 1371.12841058 Eh
Electronic Energy -3316.81182859 Eh
One Electron Energy -5399.28975505 Eh
Two Electron Energy 2082.47792646 Eh
Potential Energy -3887.16861575 Eh
Kinetic Energy 1941.48519774 Eh
Virial Ratio 2.00216238
Dispersion correction -0.009486476 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.82936 19.41857 -2.41079
y -7.04005 5.70087 -1.33918
z -4.23672 4.00874 -0.22798
μ [Debye] 7.03361

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1945.68341801 Eh
Final Single Point Energy -1945.69290449
CPCM Dielectric -0.02120311 Eh
Nuclear Repulsion 1371.12841058 Eh
Dispersion correction -0.009486476 Eh

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