GENERAL INFO

Title: chlorpropham_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370104
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 1.734789
O2 C9 1.328526
O2 C5 1.446016
O3 C9 1.211238
N4 C8 1.392544
N4 H21 1.010752
N4 C9 1.360062
C5 H15 1.092133
C5 C6 1.514891
C5 C7 1.512826
C6 H16 1.091526
C6 H17 1.090651
C6 H18 1.090118
C7 H26 1.090642
C7 H20 1.091290
C7 H19 1.090257
C8 C10 1.395126
C8 C11 1.397696
C10 H22 1.077283
C10 C12 1.386034
C11 C13 1.382004
C11 H23 1.083531
C12 C14 1.383090
C13 C14 1.387831
C13 H24 1.082130
C14 H25 1.080976

Solvation input

CPCM Dielectric -0.01970050Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1053.81581694 Eh
Nuclear Repulsion 948.04575757 Eh
Electronic Energy -2001.86157451 Eh
One Electron Energy -3324.42834544 Eh
Two Electron Energy 1322.56677093 Eh
Potential Energy -2104.38025835 Eh
Kinetic Energy 1050.56444141 Eh
Virial Ratio 2.00309488
Dispersion correction -0.009323390 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.22742 -26.76518 1.46224
y 5.32477 -3.44558 1.87919
z -1.91559 1.67900 -0.23659
μ [Debye] 6.08200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1053.81581694 Eh
Final Single Point Energy -1053.82514033
CPCM Dielectric -0.0197005 Eh
Nuclear Repulsion 948.04575757 Eh
Dispersion correction -0.009323390 Eh

Report data Creative Commons License
This HTML file Creative Commons License