GENERAL INFO

Title: quinmerac_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377722
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H8ClNO2
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 1.727839
O2 H23 0.970700
O2 C15 1.319239
O3 C15 1.202319
N4 C13 1.303384
N4 C6 1.350953
C5 C8 1.411537
C5 C6 1.411288
C5 C10 1.410793
C6 C7 1.414713
C7 C15 1.493391
C7 C11 1.368510
C8 H16 1.084042
C8 C9 1.367732
C9 C14 1.494833
C9 C13 1.417988
C10 H17 1.082604
C10 C12 1.366044
C11 C12 1.407370
C12 H18 1.081176
C13 H19 1.086379
C14 H20 1.088953
C14 H22 1.091497
C14 H21 1.091359

Solvation input

CPCM Dielectric -0.02563274Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1089.49295591 Eh
Nuclear Repulsion 1041.66940517 Eh
Electronic Energy -2131.16236107 Eh
One Electron Energy -3559.79440026 Eh
Two Electron Energy 1428.63203918 Eh
Potential Energy -2175.73823633 Eh
Kinetic Energy 1086.24528043 Eh
Virial Ratio 2.00298982
Dispersion correction -0.009179281 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.73780 20.48161 -2.25619
y 1.71162 -0.52068 1.19095
z 0.70741 0.15900 0.86641
μ [Debye] 6.84845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1089.49295591 Eh
Final Single Point Energy -1089.50213519
CPCM Dielectric -0.02563274 Eh
Nuclear Repulsion 1041.66940517 Eh
Dispersion correction -0.009179281 Eh

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