GENERAL INFO

Title: Chlormephos_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385788
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 1.785995
S2 C11 1.797355
S2 P4 2.105494
S3 P4 1.920930
P4 O6 1.595521
P4 O5 1.593541
O5 C7 1.446924
O6 C8 1.440287
C7 H12 1.092940
C7 C9 1.506114
C7 H13 1.091101
C8 C10 1.507915
C8 H14 1.089156
C8 H15 1.091011
C9 H18 1.090026
C9 H17 1.090338
C9 H16 1.090163
C10 H19 1.090605
C10 H20 1.090990
C10 H21 1.090356
C11 H23 1.087986
C11 H22 1.088272

Solvation input

CPCM Dielectric -0.01541619Eh

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 -1946.33398567 Eh
Nuclear Repulsion 1162.09101333 Eh
Electronic Energy -3108.42499900 Eh
One Electron Energy -4996.57364084 Eh
Two Electron Energy 1888.14864184 Eh
Potential Energy -3888.30650388 Eh
Kinetic Energy 1941.97251821 Eh
Virial Ratio 2.00224590
Dispersion correction -0.009818887 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.37125 -15.10357 0.26768
y -10.93365 10.58349 -0.35016
z -5.16900 3.74357 -1.42543
μ [Debye] 3.79242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33398567 Eh
Final Single Point Energy -1946.34380455
CPCM Dielectric -0.01541619 Eh
Nuclear Repulsion 1162.09101333 Eh
Dispersion correction -0.009818887 Eh

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