GENERAL INFO

Title: Chlormephos_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385801
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
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 1.785157
S2 P4 2.096224
S2 C11 1.797937
S3 P4 1.924882
P4 O6 1.591221
P4 O5 1.596655
O5 C7 1.443412
O6 C8 1.442637
C7 H12 1.092170
C7 H13 1.090310
C7 C9 1.506234
C8 H15 1.091695
C8 C10 1.508562
C8 H14 1.088763
C9 H17 1.090463
C9 H18 1.090093
C9 H16 1.090168
C10 H20 1.089913
C10 H21 1.090618
C10 H19 1.090483
C11 H23 1.087748
C11 H22 1.087891

Solvation input

CPCM Dielectric -0.01431295Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1946.33583201 Eh
Nuclear Repulsion 1163.85839686 Eh
Electronic Energy -3110.19422887 Eh
One Electron Energy -5000.30613834 Eh
Two Electron Energy 1890.11190947 Eh
Potential Energy -3888.32603338 Eh
Kinetic Energy 1941.99020137 Eh
Virial Ratio 2.00223772
Dispersion correction -0.010024654 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.59505 -16.37719 0.21786
y -14.19694 13.30320 -0.89374
z -1.36059 0.93865 -0.42194
μ [Debye] 2.57245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33583201 Eh
Final Single Point Energy -1946.34585667
CPCM Dielectric -0.01431295 Eh
Nuclear Repulsion 1163.85839686 Eh
Dispersion correction -0.010024654 Eh

Report data Creative Commons License
This HTML file Creative Commons License