GENERAL INFO

Title: quinmerac_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377721
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 1.728038
O2 H23 0.971014
O2 C15 1.319466
O3 C15 1.203950
N4 C13 1.304683
N4 C6 1.352376
C5 C8 1.411492
C5 C6 1.410812
C5 C10 1.410973
C6 C7 1.413179
C7 C15 1.492719
C7 C11 1.367929
C8 H16 1.083687
C8 C9 1.367586
C9 C14 1.494425
C9 C13 1.416919
C10 H17 1.082231
C10 C12 1.366359
C11 C12 1.406835
C12 H18 1.080882
C13 H19 1.085542
C14 H20 1.088428
C14 H22 1.090985
C14 H21 1.090895

Solvation input

CPCM Dielectric -0.03113562Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1089.48970876 Eh
Nuclear Repulsion 1041.61275625 Eh
Electronic Energy -2131.10246501 Eh
One Electron Energy -3559.76167866 Eh
Two Electron Energy 1428.65921364 Eh
Potential Energy -2175.73516755 Eh
Kinetic Energy 1086.24545879 Eh
Virial Ratio 2.00298666
Dispersion correction -0.009209100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.60844 20.35053 -2.25792
y 1.83341 -0.51747 1.31595
z 0.67524 0.27071 0.94595
μ [Debye] 7.06453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1089.48970876 Eh
Final Single Point Energy -1089.49891786
CPCM Dielectric -0.03113562 Eh
Nuclear Repulsion 1041.61275625 Eh
Dispersion correction -0.009209100 Eh

Report data Creative Commons License
This HTML file Creative Commons License