GENERAL INFO

Title: Chlormephos_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385742
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 1.784425
S2 P4 2.087784
S2 C11 1.806279
S3 P4 1.922028
P4 O5 1.594127
P4 O6 1.599111
O5 C7 1.446584
O6 C8 1.444064
C7 C9 1.508406
C7 H12 1.091677
C7 H13 1.088133
C8 H15 1.088258
C8 C10 1.509419
C8 H14 1.091243
C9 H18 1.089638
C9 H16 1.090329
C9 H17 1.089586
C10 H20 1.090331
C10 H19 1.089645
C10 H21 1.088559
C11 H23 1.087897
C11 H22 1.086073

Solvation input

CPCM Dielectric -0.01669482Eh

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 -1946.32467045 Eh
Nuclear Repulsion 1174.35590486 Eh
Electronic Energy -3120.68057531 Eh
One Electron Energy -5021.14773256 Eh
Two Electron Energy 1900.46715725 Eh
Potential Energy -3888.31030262 Eh
Kinetic Energy 1941.98563217 Eh
Virial Ratio 2.00223433
Dispersion correction -0.010974254 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.81598 -10.10342 -0.28744
y -8.92344 8.24349 -0.67995
z -3.99436 2.73474 -1.25962
μ [Debye] 3.71103

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32467045 Eh
Final Single Point Energy -1946.3356447
CPCM Dielectric -0.01669482 Eh
Nuclear Repulsion 1174.35590486 Eh
Dispersion correction -0.010974254 Eh

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