GENERAL INFO

Title: Chlormephos_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385744
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 1.787278
S2 P4 2.097009
S2 C11 1.795985
S3 P4 1.926722
P4 O5 1.598672
P4 O6 1.595605
O5 C7 1.441857
O6 C8 1.448492
C7 H12 1.090586
C7 H13 1.088834
C7 C9 1.507415
C8 H15 1.088351
C8 C10 1.508599
C8 H14 1.091306
C9 H18 1.090584
C9 H17 1.090746
C9 H16 1.090055
C10 H20 1.090374
C10 H21 1.089904
C10 H19 1.088667
C11 H23 1.087747
C11 H22 1.087788

Solvation input

CPCM Dielectric -0.01677478Eh

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 -1946.32423873 Eh
Nuclear Repulsion 1172.44539529 Eh
Electronic Energy -3118.76963401 Eh
One Electron Energy -5017.41494367 Eh
Two Electron Energy 1898.64530966 Eh
Potential Energy -3888.30906517 Eh
Kinetic Energy 1941.98482644 Eh
Virial Ratio 2.00223452
Dispersion correction -0.010748709 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.63049 -18.81302 0.81747
y -9.19638 8.59719 -0.59919
z 0.52769 -1.07285 -0.54516
μ [Debye] 2.92527

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32423873 Eh
Final Single Point Energy -1946.33498744
CPCM Dielectric -0.01677478 Eh
Nuclear Repulsion 1172.44539529 Eh
Dispersion correction -0.010748709 Eh

Report data Creative Commons License
This HTML file Creative Commons License