GENERAL INFO

Title: Chlormephos_CONF124_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385769
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 1.786897
S2 C11 1.805709
S2 P4 2.085461
S3 P4 1.921232
P4 O6 1.593348
P4 O5 1.598355
O5 C7 1.441935
O6 C8 1.447896
C7 C9 1.505994
C7 H13 1.090706
C7 H12 1.091790
C8 C10 1.508754
C8 H15 1.091497
C8 H14 1.087942
C9 H16 1.090175
C9 H18 1.089964
C9 H17 1.089734
C10 H19 1.090355
C10 H20 1.090001
C10 H21 1.089737
C11 H22 1.087806
C11 H23 1.086026

Solvation input

CPCM Dielectric -0.01683455Eh

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 -1946.32691173 Eh
Nuclear Repulsion 1165.45245352 Eh
Electronic Energy -3111.77936525 Eh
One Electron Energy -5003.20829504 Eh
Two Electron Energy 1891.42892979 Eh
Potential Energy -3888.31312861 Eh
Kinetic Energy 1941.98621688 Eh
Virial Ratio 2.00223518
Dispersion correction -0.010549760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.17637 -14.80985 0.36652
y -7.06803 7.32617 0.25814
z -7.31767 5.76744 -1.55023
μ [Debye] 4.10182

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32691173 Eh
Final Single Point Energy -1946.33746149
CPCM Dielectric -0.01683455 Eh
Nuclear Repulsion 1165.45245352 Eh
Dispersion correction -0.010549760 Eh

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