GENERAL INFO

Title: Chlormephos_CONF95_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385739
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 1.784577
S2 P4 2.094658
S2 C11 1.799942
S3 P4 1.925626
P4 O5 1.599444
P4 O6 1.591979
O5 C7 1.443932
O6 C8 1.446601
C7 H12 1.092016
C7 H13 1.091163
C7 C9 1.505680
C8 H14 1.091148
C8 C10 1.505288
C8 H15 1.090236
C9 H18 1.089927
C9 H16 1.089699
C9 H17 1.089590
C10 H20 1.089713
C10 H19 1.089989
C10 H21 1.089734
C11 H23 1.086847
C11 H22 1.087828

Solvation input

CPCM Dielectric -0.01640140Eh

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 -1946.32636736 Eh
Nuclear Repulsion 1154.68565064 Eh
Electronic Energy -3101.01201800 Eh
One Electron Energy -4982.05083431 Eh
Two Electron Energy 1881.03881631 Eh
Potential Energy -3888.31322546 Eh
Kinetic Energy 1941.98685810 Eh
Virial Ratio 2.00223457
Dispersion correction -0.009325543 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.54007 -12.52641 0.01366
y -10.94077 10.07810 -0.86268
z -2.29860 1.84826 -0.45034
μ [Debye] 2.47379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32636736 Eh
Final Single Point Energy -1946.3356929
CPCM Dielectric -0.0164014 Eh
Nuclear Repulsion 1154.68565064 Eh
Dispersion correction -0.009325543 Eh

Report data Creative Commons License
This HTML file Creative Commons License