GENERAL INFO

Title: Chlormephos_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385753
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 1.787000
S2 P4 2.110660
S2 C11 1.794956
S3 P4 1.923655
P4 O6 1.592382
P4 O5 1.593172
O5 C7 1.446005
O6 C8 1.445102
C7 C9 1.506983
C7 H12 1.092743
C7 H13 1.088914
C8 C10 1.507140
C8 H14 1.091886
C8 H15 1.089400
C9 H16 1.090245
C9 H17 1.089675
C9 H18 1.090261
C10 H21 1.090301
C10 H19 1.090172
C10 H20 1.089488
C11 H23 1.087604
C11 H22 1.088015

Solvation input

CPCM Dielectric -0.01560387Eh

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 -1946.32518261 Eh
Nuclear Repulsion 1166.91321241 Eh
Electronic Energy -3113.23839502 Eh
One Electron Energy -5006.24683830 Eh
Two Electron Energy 1893.00844328 Eh
Potential Energy -3888.31316524 Eh
Kinetic Energy 1941.98798263 Eh
Virial Ratio 2.00223338
Dispersion correction -0.010509731 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.01003 -7.63232 -0.62230
y -8.47907 8.25669 -0.22237
z -4.35659 3.60690 -0.74969
μ [Debye] 2.54020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32518261 Eh
Final Single Point Energy -1946.33569234
CPCM Dielectric -0.01560387 Eh
Nuclear Repulsion 1166.91321241 Eh
Dispersion correction -0.010509731 Eh

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