GENERAL INFO

Title: Chlormephos_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385743
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 1.785984
S2 C11 1.796347
S2 P4 2.103560
S3 P4 1.919261
P4 O6 1.594605
P4 O5 1.590013
O5 C7 1.447545
O6 C8 1.444068
C7 C9 1.506273
C7 H12 1.090465
C7 H13 1.090926
C8 H15 1.091856
C8 C10 1.506175
C8 H14 1.090668
C9 H17 1.089855
C9 H18 1.089609
C9 H16 1.089837
C10 H20 1.089987
C10 H21 1.089814
C10 H19 1.089696
C11 H22 1.088182
C11 H23 1.087854

Solvation input

CPCM Dielectric -0.01886069Eh

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 -1946.32768679 Eh
Nuclear Repulsion 1156.01012302 Eh
Electronic Energy -3102.33780981 Eh
One Electron Energy -4984.50111809 Eh
Two Electron Energy 1882.16330828 Eh
Potential Energy -3888.31693041 Eh
Kinetic Energy 1941.98924361 Eh
Virial Ratio 2.00223402
Dispersion correction -0.009485247 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.55966 -16.93779 0.62187
y -3.51847 4.27280 0.75432
z -7.73237 5.81506 -1.91730
μ [Debye] 5.47035

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32768679 Eh
Final Single Point Energy -1946.33717204
CPCM Dielectric -0.01886069 Eh
Nuclear Repulsion 1156.01012302 Eh
Dispersion correction -0.009485247 Eh

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