GENERAL INFO

Title: Chlormephos_CONF95_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385784
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 1.783975
S2 P4 2.093960
S2 C11 1.798821
S3 P4 1.925110
P4 O5 1.598685
P4 O6 1.590730
O5 C7 1.441756
O6 C8 1.445045
C7 H12 1.092330
C7 H13 1.091785
C7 C9 1.506091
C8 H14 1.091697
C8 C10 1.505761
C8 H15 1.090889
C9 H16 1.090240
C9 H17 1.090155
C9 H18 1.090353
C10 H20 1.090263
C10 H19 1.090451
C10 H21 1.090112
C11 H23 1.087898
C11 H22 1.088283

Solvation input

CPCM Dielectric -0.01426276Eh

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 -1946.33616434 Eh
Nuclear Repulsion 1153.35825807 Eh
Electronic Energy -3099.69442241 Eh
One Electron Energy -4979.30288573 Eh
Two Electron Energy 1879.60846333 Eh
Potential Energy -3888.32038921 Eh
Kinetic Energy 1941.98422487 Eh
Virial Ratio 2.00224098
Dispersion correction -0.009272019 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.80951 -12.74946 0.06005
y -11.04229 10.18419 -0.85810
z -2.34951 1.87168 -0.47783
μ [Debye] 2.50114

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33616434 Eh
Final Single Point Energy -1946.34543636
CPCM Dielectric -0.01426276 Eh
Nuclear Repulsion 1153.35825807 Eh
Dispersion correction -0.009272019 Eh

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