GENERAL INFO

Title: Chlormephos_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385751
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 1.785022
S2 C11 1.804547
S2 P4 2.095256
S3 P4 1.921409
P4 O5 1.595299
P4 O6 1.597281
O5 C7 1.443511
O6 C8 1.443905
C7 C9 1.509000
C7 H12 1.088087
C7 H13 1.091130
C8 C10 1.509251
C8 H15 1.088169
C8 H14 1.091369
C9 H16 1.088627
C9 H18 1.089886
C9 H17 1.090391
C10 H19 1.090398
C10 H21 1.089352
C10 H20 1.090320
C11 H22 1.087799
C11 H23 1.086323

Solvation input

CPCM Dielectric -0.01757260Eh

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 -1946.32457277 Eh
Nuclear Repulsion 1177.87325977 Eh
Electronic Energy -3124.19783253 Eh
One Electron Energy -5028.05676361 Eh
Two Electron Energy 1903.85893108 Eh
Potential Energy -3888.30898824 Eh
Kinetic Energy 1941.98441547 Eh
Virial Ratio 2.00223491
Dispersion correction -0.011278585 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.88962 -6.94830 -0.05868
y 1.38794 -0.31743 1.07050
z 0.33824 -1.15007 -0.81182
μ [Debye] 3.41820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32457277 Eh
Final Single Point Energy -1946.33585135
CPCM Dielectric -0.0175726 Eh
Nuclear Repulsion 1177.87325977 Eh
Dispersion correction -0.011278585 Eh

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