GENERAL INFO

Title: quinoxyfen_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397394
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C15H8Cl2FNO
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
H1 C18 1.082459
C2 C3 1.364292
C2 H22 1.081650
C2 C5 1.401485
C3 C4 1.419293
C3 O14 1.359892
C4 C6 1.426270
C4 C7 1.419956
C5 N28 1.304788
C5 H8 1.083565
C6 C13 1.410662
C6 N28 1.352261
C7 Cl26 1.727748
C7 C10 1.367544
H9 C13 1.081277
C10 H11 1.081269
C10 C12 1.403446
C12 Cl27 1.724844
C12 C13 1.361413
O14 C15 1.371043
C15 C17 1.386603
C15 C18 1.388682
C16 C19 1.381844
C16 F25 1.343991
C16 C20 1.378102
C17 H21 1.082169
C17 C20 1.389200
C18 C19 1.384727
C19 H23 1.082259
C20 H24 1.082094

Solvation input

CPCM Dielectric -0.01827461Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
O 1.5200
F 1.7300
Cl 2.3800
N 1.8900

Total SCF energy

Value Units
Total Energy -1726.70980921 Eh
Nuclear Repulsion 1699.95459968 Eh
Electronic Energy -3426.66440888 Eh
One Electron Energy -5748.02462899 Eh
Two Electron Energy 2321.36022011 Eh
Potential Energy -3448.86593044 Eh
Kinetic Energy 1722.15612124 Eh
Virial Ratio 2.00264418
Dispersion correction -0.014046941 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.20532 7.71986 -0.48546
y 10.78425 -10.05798 0.72627
z -0.83232 0.99359 0.16127
μ [Debye] 2.25798

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1726.70980921 Eh
Final Single Point Energy -1726.72385615
CPCM Dielectric -0.01827461 Eh
Nuclear Repulsion 1699.95459968 Eh
Dispersion correction -0.014046941 Eh

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