GENERAL INFO

Title: Chlormephos_CONF96_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385738
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 1.785077
S2 C11 1.804596
S2 P4 2.093340
S3 P4 1.920571
P4 O6 1.594852
P4 O5 1.595055
O5 C7 1.445632
O6 C8 1.444076
C7 C9 1.507114
C7 H13 1.088310
C7 H12 1.092628
C8 C10 1.507998
C8 H15 1.088317
C8 H14 1.091291
C9 H17 1.089962
C9 H16 1.090389
C9 H18 1.089269
C10 H21 1.090486
C10 H20 1.089586
C10 H19 1.090099
C11 H22 1.087095
C11 H23 1.085776

Solvation input

CPCM Dielectric -0.01754791Eh

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 -1946.32674316 Eh
Nuclear Repulsion 1169.56972160 Eh
Electronic Energy -3115.89646476 Eh
One Electron Energy -5011.36322500 Eh
Two Electron Energy 1895.46676024 Eh
Potential Energy -3888.31866805 Eh
Kinetic Energy 1941.99192490 Eh
Virial Ratio 2.00223215
Dispersion correction -0.010848302 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.94495 -10.01641 -0.07146
y -0.96223 2.04851 1.08627
z -1.25546 0.29032 -0.96514
μ [Debye] 3.69794

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32674316 Eh
Final Single Point Energy -1946.33759146
CPCM Dielectric -0.01754791 Eh
Nuclear Repulsion 1169.5697216 Eh
Dispersion correction -0.010848302 Eh

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