GENERAL INFO

Title: Clofentezine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343118
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H8Cl2N4
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 C11 1.729840
Cl2 C12 1.729787
N3 C9 1.327953
N3 N4 1.297755
N4 C10 1.327968
N5 N6 1.292676
N5 C9 1.333006
N6 C10 1.333040
C7 C9 1.468463
C7 C13 1.394047
C7 C11 1.395063
C8 C12 1.395183
C8 C10 1.468386
C8 C14 1.394140
C11 C15 1.385337
C12 C16 1.385343
C13 H21 1.081899
C13 C17 1.384102
C14 H22 1.081904
C14 C18 1.384114
C15 C19 1.386130
C15 H23 1.081334
C16 H24 1.081329
C16 C20 1.386069
C17 C19 1.387019
C17 H25 1.081104
C18 H26 1.081112
C18 C20 1.387064
C19 H27 1.081531
C20 H28 1.081532

Solvation input

CPCM Dielectric -0.02277592Eh

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 -1677.70832150 Eh
Nuclear Repulsion 1642.17036462 Eh
Electronic Energy -3319.87868612 Eh
One Electron Energy -5561.46318534 Eh
Two Electron Energy 2241.58449922 Eh
Potential Energy -3351.02033306 Eh
Kinetic Energy 1673.31201156 Eh
Virial Ratio 2.00262731
Dispersion correction -0.012193980 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00717 0.00846 0.00129
y -13.95228 12.66435 -1.28794
z -0.53562 0.56139 0.02577
μ [Debye] 3.27433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1677.7083215 Eh
Final Single Point Energy -1677.72051548
CPCM Dielectric -0.02277592 Eh
Nuclear Repulsion 1642.17036462 Eh
Dispersion correction -0.012193980 Eh

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