GENERAL INFO

Title: Chlormephos_CONF105_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385775
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 1.784204
S2 C11 1.798843
S2 P4 2.099260
S3 P4 1.922712
P4 O5 1.595234
P4 O6 1.596613
O5 C7 1.450265
O6 C8 1.447069
C7 H13 1.088887
C7 H12 1.091404
C7 C9 1.506852
C8 H15 1.088852
C8 C10 1.506209
C8 H14 1.091054
C9 H18 1.089377
C9 H17 1.090309
C9 H16 1.089868
C10 H21 1.090202
C10 H20 1.088976
C10 H19 1.089667
C11 H23 1.087134
C11 H22 1.087972

Solvation input

CPCM Dielectric -0.01929175Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1946.32400091 Eh
Nuclear Repulsion 1167.35117654 Eh
Electronic Energy -3113.67517745 Eh
One Electron Energy -5007.22446442 Eh
Two Electron Energy 1893.54928697 Eh
Potential Energy -3888.30543172 Eh
Kinetic Energy 1941.98143081 Eh
Virial Ratio 2.00223615
Dispersion correction -0.010323797 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.47194 -10.05107 0.42088
y -8.18631 7.54121 -0.64510
z -5.96114 4.39993 -1.56121
μ [Debye] 4.42497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32400091 Eh
Final Single Point Energy -1946.3343247
CPCM Dielectric -0.01929175 Eh
Nuclear Repulsion 1167.35117654 Eh
Dispersion correction -0.010323797 Eh

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