GENERAL INFO

Title: Chlormephos_CONF156_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385763
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 1.782889
S2 P4 2.082034
S2 C11 1.804696
S3 P4 1.922448
P4 O5 1.591582
P4 O6 1.600828
O5 C7 1.451729
O6 C8 1.445128
C7 H13 1.092028
C7 H12 1.088950
C7 C9 1.506430
C8 H15 1.091682
C8 C10 1.507342
C8 H14 1.088692
C9 H16 1.089850
C9 H18 1.089551
C9 H17 1.090227
C10 H21 1.089936
C10 H20 1.089529
C10 H19 1.089510
C11 H22 1.087310
C11 H23 1.086365

Solvation input

CPCM Dielectric -0.01943067Eh

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 -1946.32599311 Eh
Nuclear Repulsion 1156.11469389 Eh
Electronic Energy -3102.44068701 Eh
One Electron Energy -4984.61583014 Eh
Two Electron Energy 1882.17514313 Eh
Potential Energy -3888.31262033 Eh
Kinetic Energy 1941.98662721 Eh
Virial Ratio 2.00223450
Dispersion correction -0.010124307 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.72247 -16.82558 0.89689
y -5.10325 5.94916 0.84591
z -5.60982 3.84041 -1.76942
μ [Debye] 5.48158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32599311 Eh
Final Single Point Energy -1946.33611742
CPCM Dielectric -0.01943067 Eh
Nuclear Repulsion 1156.11469389 Eh
Dispersion correction -0.010124307 Eh

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