GENERAL INFO

Title: Chlormephos_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385746
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 1.783527
S2 P4 2.102458
S2 C11 1.798669
S3 P4 1.921000
P4 O5 1.596053
P4 O6 1.598791
O5 C7 1.448248
O6 C8 1.446307
C7 H13 1.089650
C7 H12 1.091391
C7 C9 1.506067
C8 C10 1.508248
C8 H15 1.091352
C8 H14 1.088084
C9 H17 1.089866
C9 H16 1.090254
C9 H18 1.088826
C10 H19 1.090344
C10 H21 1.089995
C10 H20 1.090097
C11 H22 1.087533
C11 H23 1.087726

Solvation input

CPCM Dielectric -0.01888857Eh

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 -1946.32531113 Eh
Nuclear Repulsion 1176.67010862 Eh
Electronic Energy -3122.99541975 Eh
One Electron Energy -5025.89281571 Eh
Two Electron Energy 1902.89739596 Eh
Potential Energy -3888.31387167 Eh
Kinetic Energy 1941.98856054 Eh
Virial Ratio 2.00223315
Dispersion correction -0.011006622 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.33548 -15.28630 1.04918
y -7.09458 6.82838 -0.26620
z -5.50359 3.88167 -1.62193
μ [Debye] 4.95637

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32531113 Eh
Final Single Point Energy -1946.33631775
CPCM Dielectric -0.01888857 Eh
Nuclear Repulsion 1176.67010862 Eh
Dispersion correction -0.011006622 Eh

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