GENERAL INFO

Title: Chlormephos_CONF117_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385772
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 1.783459
S2 P4 2.089517
S2 C11 1.804063
S3 P4 1.923905
P4 O5 1.596521
P4 O6 1.594778
O5 C7 1.440918
O6 C8 1.447056
C7 C9 1.508276
C7 H12 1.088497
C7 H13 1.091338
C8 C10 1.507276
C8 H15 1.088475
C8 H14 1.090064
C9 H16 1.090398
C9 H17 1.089932
C9 H18 1.089239
C10 H20 1.089675
C10 H19 1.090476
C10 H21 1.089971
C11 H22 1.088224
C11 H23 1.085877

Solvation input

CPCM Dielectric -0.01810970Eh

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 -1946.32397969 Eh
Nuclear Repulsion 1177.86316867 Eh
Electronic Energy -3124.18714836 Eh
One Electron Energy -5028.09649552 Eh
Two Electron Energy 1903.90934716 Eh
Potential Energy -3888.30033070 Eh
Kinetic Energy 1941.97635101 Eh
Virial Ratio 2.00223876
Dispersion correction -0.011158436 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.61413 -11.52568 0.08846
y -4.10113 4.50299 0.40187
z -4.86704 3.03807 -1.82896
μ [Debye] 4.76506

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32397969 Eh
Final Single Point Energy -1946.33513813
CPCM Dielectric -0.0181097 Eh
Nuclear Repulsion 1177.86316867 Eh
Dispersion correction -0.011158436 Eh

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