GENERAL INFO

Title: Chlormephos_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385798
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 1.784054
S2 P4 2.101932
S2 C11 1.801084
S3 P4 1.921211
P4 O5 1.597351
P4 O6 1.593634
O5 C7 1.439942
O6 C8 1.448413
C7 H12 1.091598
C7 H13 1.089064
C7 C9 1.507392
C8 H15 1.091681
C8 C10 1.506935
C8 H14 1.089798
C9 H16 1.090884
C9 H18 1.090812
C9 H17 1.090558
C10 H21 1.090061
C10 H20 1.090597
C10 H19 1.090674
C11 H23 1.088244
C11 H22 1.088164

Solvation input

CPCM Dielectric -0.01610047Eh

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 -1946.33354682 Eh
Nuclear Repulsion 1169.00115060 Eh
Electronic Energy -3115.33469742 Eh
One Electron Energy -5010.40448915 Eh
Two Electron Energy 1895.06979173 Eh
Potential Energy -3888.30732822 Eh
Kinetic Energy 1941.97378140 Eh
Virial Ratio 2.00224502
Dispersion correction -0.010354870 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.89965 -16.18082 0.71883
y -4.97668 5.05308 0.07640
z -6.05596 4.58429 -1.47167
μ [Debye] 4.16760

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33354682 Eh
Final Single Point Energy -1946.34390169
CPCM Dielectric -0.01610047 Eh
Nuclear Repulsion 1169.0011506 Eh
Dispersion correction -0.010354870 Eh

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