GENERAL INFO

Title: Chlormephos_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385793
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 1.785307
S2 P4 2.100333
S2 C11 1.798217
S3 P4 1.924370
P4 O5 1.597637
P4 O6 1.590095
O5 C7 1.444914
O6 C8 1.443021
C7 H12 1.092035
C7 H13 1.089027
C7 C9 1.506401
C8 H14 1.091329
C8 C10 1.505315
C8 H15 1.090945
C9 H18 1.090106
C9 H17 1.089783
C9 H16 1.091445
C10 H20 1.089904
C10 H19 1.090072
C10 H21 1.090409
C11 H23 1.087815
C11 H22 1.088392

Solvation input

CPCM Dielectric -0.01383865Eh

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 -1946.33493156 Eh
Nuclear Repulsion 1160.64468950 Eh
Electronic Energy -3106.97962105 Eh
One Electron Energy -4993.85485902 Eh
Two Electron Energy 1886.87523797 Eh
Potential Energy -3888.32429208 Eh
Kinetic Energy 1941.98936052 Eh
Virial Ratio 2.00223769
Dispersion correction -0.009632795 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.73538 -11.78892 -0.05353
y -10.02060 9.32396 -0.69664
z -1.15260 0.72241 -0.43019
μ [Debye] 2.08557

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33493156 Eh
Final Single Point Energy -1946.34456435
CPCM Dielectric -0.01383865 Eh
Nuclear Repulsion 1160.6446895 Eh
Dispersion correction -0.009632795 Eh

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