GENERAL INFO

Title: Chlormephos_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385745
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 1.788129
S2 P4 2.097910
S2 C11 1.794531
S3 P4 1.926295
P4 O5 1.598002
P4 O6 1.594424
O5 C7 1.442221
O6 C8 1.448008
C7 H12 1.090332
C7 H13 1.088757
C7 C9 1.507628
C8 H15 1.088310
C8 C10 1.508914
C8 H14 1.091545
C9 H17 1.090531
C9 H16 1.090404
C9 H18 1.090030
C10 H19 1.089671
C10 H20 1.089929
C10 H21 1.088215
C11 H23 1.087474
C11 H22 1.087772

Solvation input

CPCM Dielectric -0.01633280Eh

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 -1946.32465137 Eh
Nuclear Repulsion 1169.21134153 Eh
Electronic Energy -3115.53599290 Eh
One Electron Energy -5010.95816520 Eh
Two Electron Energy 1895.42217229 Eh
Potential Energy -3888.31130275 Eh
Kinetic Energy 1941.98665138 Eh
Virial Ratio 2.00223379
Dispersion correction -0.010560068 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.24174 -18.49110 0.75064
y -8.67001 8.13086 -0.53915
z 0.58305 -1.09621 -0.51316
μ [Debye] 2.68695

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32465137 Eh
Final Single Point Energy -1946.33521144
CPCM Dielectric -0.0163328 Eh
Nuclear Repulsion 1169.21134153 Eh
Dispersion correction -0.010560068 Eh

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