GENERAL INFO

Title: Chlormephos_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385760
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 1.783917
S2 C11 1.797438
S2 P4 2.108689
S3 P4 1.920209
P4 O6 1.598611
P4 O5 1.588124
O5 C7 1.450058
O6 C8 1.446949
C7 H13 1.088400
C7 H12 1.090349
C7 C9 1.505543
C8 H14 1.088923
C8 H15 1.092422
C8 C10 1.506046
C9 H17 1.088947
C9 H16 1.090266
C9 H18 1.088214
C10 H19 1.090113
C10 H20 1.089549
C10 H21 1.089781
C11 H22 1.087474
C11 H23 1.087545

Solvation input

CPCM Dielectric -0.01881416Eh

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 -1946.32609145 Eh
Nuclear Repulsion 1169.18688812 Eh
Electronic Energy -3115.51297957 Eh
One Electron Energy -5010.86502222 Eh
Two Electron Energy 1895.35204265 Eh
Potential Energy -3888.31647933 Eh
Kinetic Energy 1941.99038788 Eh
Virial Ratio 2.00223261
Dispersion correction -0.010361781 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.62928 -13.77431 0.85497
y -2.01162 2.46656 0.45494
z -5.74349 3.74168 -2.00181
μ [Debye] 5.65240

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32609145 Eh
Final Single Point Energy -1946.33645323
CPCM Dielectric -0.01881416 Eh
Nuclear Repulsion 1169.18688812 Eh
Dispersion correction -0.010361781 Eh

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