GENERAL INFO

Title: quinoxyfen_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397395
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 1.082079
C2 C3 1.364135
C2 H22 1.081361
C2 C5 1.402411
C3 C4 1.421083
C3 O14 1.360246
C4 C6 1.425967
C4 C7 1.419797
C5 N28 1.303652
C5 H8 1.083507
C6 C13 1.410034
C6 N28 1.352910
C7 Cl26 1.728045
C7 C10 1.367982
H9 C13 1.081000
C10 C12 1.402760
C10 H11 1.081065
C12 C13 1.361897
C12 Cl27 1.724823
O14 C15 1.371161
C15 C17 1.386551
C15 C18 1.389390
C16 C19 1.382276
C16 F25 1.345016
C16 C20 1.377820
C17 H21 1.082047
C17 C20 1.389865
C18 C19 1.383913
C19 H23 1.081933
C20 H24 1.081925

Solvation input

CPCM Dielectric -0.01827906Eh

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 -1726.70977602 Eh
Nuclear Repulsion 1702.35856359 Eh
Electronic Energy -3429.06833961 Eh
One Electron Energy -5752.83599886 Eh
Two Electron Energy 2323.76765925 Eh
Potential Energy -3448.86064315 Eh
Kinetic Energy 1722.15086713 Eh
Virial Ratio 2.00264722
Dispersion correction -0.014093856 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.83359 7.38139 -0.45220
y 10.84656 -10.08611 0.76045
z -1.79554 1.90913 0.11360
μ [Debye] 2.26729

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1726.70977602 Eh
Final Single Point Energy -1726.72386988
CPCM Dielectric -0.01827906 Eh
Nuclear Repulsion 1702.35856359 Eh
Dispersion correction -0.014093856 Eh

Report data Creative Commons License
This HTML file Creative Commons License