GENERAL INFO

Title: Chlormephos_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385757
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 1.784676
S2 P4 2.106067
S2 C11 1.797101
S3 P4 1.919421
P4 O5 1.589289
P4 O6 1.597111
O5 C7 1.447447
O6 C8 1.444617
C7 H12 1.088719
C7 H13 1.091687
C7 C9 1.507633
C8 H15 1.091939
C8 C10 1.505683
C8 H14 1.091088
C9 H16 1.090091
C9 H18 1.089723
C9 H17 1.088595
C10 H20 1.089909
C10 H21 1.089717
C10 H19 1.089697
C11 H22 1.087904
C11 H23 1.087651

Solvation input

CPCM Dielectric -0.01879872Eh

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 -1946.32664848 Eh
Nuclear Repulsion 1162.30008497 Eh
Electronic Energy -3108.62673345 Eh
One Electron Energy -4997.07446455 Eh
Two Electron Energy 1888.44773110 Eh
Potential Energy -3888.31497226 Eh
Kinetic Energy 1941.98832377 Eh
Virial Ratio 2.00223396
Dispersion correction -0.009856590 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.94695 -19.18851 0.75844
y -3.43226 4.07547 0.64321
z -8.61434 6.64325 -1.97108
μ [Debye] 5.61163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32664848 Eh
Final Single Point Energy -1946.33650507
CPCM Dielectric -0.01879872 Eh
Nuclear Repulsion 1162.30008497 Eh
Dispersion correction -0.009856590 Eh

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