GENERAL INFO

Title: Chlormephos_CONF145_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385767
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 1.783293
S2 P4 2.084752
S2 C11 1.807055
S3 P4 1.921372
P4 O5 1.592056
P4 O6 1.601696
O5 C7 1.447507
O6 C8 1.442450
C7 H13 1.087759
C7 H12 1.091392
C7 C9 1.508370
C8 C10 1.506781
C8 H14 1.091391
C8 H15 1.091971
C9 H17 1.089781
C9 H16 1.090357
C9 H18 1.090156
C10 H20 1.090076
C10 H19 1.090056
C10 H21 1.090333
C11 H22 1.087791
C11 H23 1.086499

Solvation input

CPCM Dielectric -0.01925105Eh

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 -1946.32653859 Eh
Nuclear Repulsion 1156.84717139 Eh
Electronic Energy -3103.17370998 Eh
One Electron Energy -4986.02894570 Eh
Two Electron Energy 1882.85523572 Eh
Potential Energy -3888.30344252 Eh
Kinetic Energy 1941.97690393 Eh
Virial Ratio 2.00223980
Dispersion correction -0.010193628 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.15451 -19.09848 1.05603
y -4.56447 5.18999 0.62552
z -7.82888 6.16064 -1.66824
μ [Debye] 5.26435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32653859 Eh
Final Single Point Energy -1946.33673222
CPCM Dielectric -0.01925105 Eh
Nuclear Repulsion 1156.84717139 Eh
Dispersion correction -0.010193628 Eh

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