GENERAL INFO

Title: Chlormephos_CONF153_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385764
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 1.784746
S2 P4 2.085487
S2 C11 1.804233
S3 P4 1.923407
P4 O5 1.595556
P4 O6 1.594488
O5 C7 1.443915
O6 C8 1.449062
C7 C9 1.506957
C7 H12 1.091914
C7 H13 1.088398
C8 C10 1.508457
C8 H15 1.088061
C8 H14 1.090238
C9 H17 1.089948
C9 H18 1.089644
C9 H16 1.090368
C10 H20 1.089410
C10 H21 1.089927
C10 H19 1.090405
C11 H22 1.087951
C11 H23 1.086138

Solvation input

CPCM Dielectric -0.01850858Eh

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 -1946.32504682 Eh
Nuclear Repulsion 1169.64612942 Eh
Electronic Energy -3115.97117624 Eh
One Electron Energy -5011.52700491 Eh
Two Electron Energy 1895.55582867 Eh
Potential Energy -3888.30341146 Eh
Kinetic Energy 1941.97836464 Eh
Virial Ratio 2.00223828
Dispersion correction -0.011013954 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.53875 -16.28200 0.25675
y -7.13715 7.29686 0.15971
z -6.26719 4.24352 -2.02367
μ [Debye] 5.20085

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32504682 Eh
Final Single Point Energy -1946.33606078
CPCM Dielectric -0.01850858 Eh
Nuclear Repulsion 1169.64612942 Eh
Dispersion correction -0.011013954 Eh

Report data Creative Commons License
This HTML file Creative Commons License