GENERAL INFO

Title: quinoxyfen_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397399
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 1.082370
C2 C3 1.365158
C2 H22 1.081708
C2 C5 1.402969
C3 C4 1.421031
C3 O14 1.356798
C4 C6 1.426429
C4 C7 1.420179
C5 N28 1.302936
C5 H8 1.084317
C6 C13 1.410754
C6 N28 1.351234
C7 Cl26 1.728306
C7 C10 1.368154
H9 C13 1.081443
C10 C12 1.403668
C10 H11 1.081229
C12 C13 1.361676
C12 Cl27 1.725438
O14 C15 1.368303
C15 C17 1.386881
C15 C18 1.389291
C16 C19 1.382214
C16 F25 1.343899
C16 C20 1.378188
C17 H21 1.082235
C17 C20 1.389731
C18 C19 1.383971
C19 H23 1.082263
C20 H24 1.082259

Solvation input

CPCM Dielectric -0.01595614Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
H 1.2000
C 1.8500
O 1.6280
F 1.7300
Cl 2.3800
N 1.8900

Total SCF energy

Value Units
Total Energy -1726.71814133 Eh
Nuclear Repulsion 1701.80954015 Eh
Electronic Energy -3428.52768147 Eh
One Electron Energy -5751.70392809 Eh
Two Electron Energy 2323.17624662 Eh
Potential Energy -3448.86910493 Eh
Kinetic Energy 1722.15096361 Eh
Virial Ratio 2.00265202
Dispersion correction -0.014083787 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.85381 7.42361 -0.43020
y 10.84757 -10.11431 0.73326
z -1.81172 1.94192 0.13020
μ [Debye] 2.18608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1726.71814133 Eh
Final Single Point Energy -1726.73222511
CPCM Dielectric -0.01595614 Eh
Nuclear Repulsion 1701.80954015 Eh
Dispersion correction -0.014083787 Eh

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