GENERAL INFO

Title: Chlormephos_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385765
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 1.786198
S2 P4 2.103328
S2 C11 1.797162
S3 P4 1.919314
P4 O5 1.598209
P4 O6 1.591974
O5 C7 1.445605
O6 C8 1.447192
C7 H13 1.090648
C7 H12 1.088394
C7 C9 1.507232
C8 C10 1.505600
C8 H15 1.090644
C8 H14 1.091179
C9 H16 1.090521
C9 H18 1.089578
C9 H17 1.089760
C10 H21 1.089871
C10 H20 1.089568
C10 H19 1.089774
C11 H23 1.087155
C11 H22 1.087715

Solvation input

CPCM Dielectric -0.01803233Eh

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 -1946.32650352 Eh
Nuclear Repulsion 1167.25963674 Eh
Electronic Energy -3113.58614026 Eh
One Electron Energy -5007.04020087 Eh
Two Electron Energy 1893.45406060 Eh
Potential Energy -3888.31916103 Eh
Kinetic Energy 1941.99265750 Eh
Virial Ratio 2.00223165
Dispersion correction -0.010044346 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.31253 -10.18761 0.12493
y -8.59861 8.03673 -0.56188
z -7.89670 6.00864 -1.88806
μ [Debye] 5.01713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32650352 Eh
Final Single Point Energy -1946.33654787
CPCM Dielectric -0.01803233 Eh
Nuclear Repulsion 1167.25963674 Eh
Dispersion correction -0.010044346 Eh

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