GENERAL INFO

Title: Chlormephos_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385748
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 1.785667
S2 P4 2.097983
S2 C11 1.798180
S3 P4 1.924323
P4 O5 1.597759
P4 O6 1.591066
O5 C7 1.447267
O6 C8 1.444854
C7 H12 1.092400
C7 H13 1.088978
C7 C9 1.506881
C8 H14 1.090819
C8 C10 1.505331
C8 H15 1.090721
C9 H18 1.089635
C9 H17 1.089947
C9 H16 1.090274
C10 H20 1.089961
C10 H19 1.089814
C10 H21 1.089913
C11 H23 1.087660
C11 H22 1.087832

Solvation input

CPCM Dielectric -0.01605948Eh

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 -1946.32571381 Eh
Nuclear Repulsion 1160.93382942 Eh
Electronic Energy -3107.25954323 Eh
One Electron Energy -4994.51810410 Eh
Two Electron Energy 1887.25856087 Eh
Potential Energy -3888.31829486 Eh
Kinetic Energy 1941.99258106 Eh
Virial Ratio 2.00223128
Dispersion correction -0.009646037 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.94138 -12.00161 -0.06024
y -10.09846 9.37847 -0.71999
z -1.00228 0.60869 -0.39359
μ [Debye] 2.09127

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32571381 Eh
Final Single Point Energy -1946.33535985
CPCM Dielectric -0.01605948 Eh
Nuclear Repulsion 1160.93382942 Eh
Dispersion correction -0.009646037 Eh

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