GENERAL INFO

Title: chlorpropham_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370099
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H12ClNO2
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 C12 1.733866
O2 C9 1.318091
O2 C5 1.450781
O3 C9 1.216540
N4 C8 1.396033
N4 H21 1.011073
N4 C9 1.361152
C5 C7 1.513991
C5 H15 1.091330
C5 C6 1.512175
C6 H16 1.090114
C6 H17 1.090278
C6 H18 1.091248
C7 H20 1.089837
C7 H19 1.091114
C7 H26 1.090402
C8 C11 1.398801
C8 C10 1.395171
C10 C12 1.387238
C10 H22 1.076911
C11 C13 1.381466
C11 H23 1.083471
C12 C14 1.382815
C13 H24 1.081795
C13 C14 1.387624
C14 H25 1.080952

Solvation input

CPCM Dielectric -0.02406560Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1053.80594362 Eh
Nuclear Repulsion 970.32994502 Eh
Electronic Energy -2024.13588865 Eh
One Electron Energy -3368.63613778 Eh
Two Electron Energy 1344.50024913 Eh
Potential Energy -2104.36284750 Eh
Kinetic Energy 1050.55690388 Eh
Virial Ratio 2.00309268
Dispersion correction -0.010131783 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.33597 -17.72498 -0.38901
y -0.55452 0.65068 0.09616
z -1.75818 1.66402 -0.09416
μ [Debye] 1.04629

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1053.80594362 Eh
Final Single Point Energy -1053.8160754
CPCM Dielectric -0.0240656 Eh
Nuclear Repulsion 970.32994502 Eh
Dispersion correction -0.010131783 Eh

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