GENERAL INFO

Title: Chlormephos_CONF113_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385835
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 1.782317
S2 C11 1.805834
S2 P4 2.099929
S3 P4 1.911867
P4 O6 1.600241
P4 O5 1.594443
O5 C7 1.435014
O6 C8 1.434111
C7 H12 1.092699
C7 H13 1.093341
C7 C9 1.508216
C8 C10 1.511735
C8 H15 1.089328
C8 H14 1.092017
C9 H16 1.090002
C9 H18 1.089399
C9 H17 1.088845
C10 H19 1.090314
C10 H21 1.089381
C10 H20 1.089716
C11 H22 1.087527
C11 H23 1.086781

Total SCF energy

Value Units
Total Energy -1946.32073365 Eh
Nuclear Repulsion 1169.00172664 Eh
Electronic Energy -3115.32246030 Eh
One Electron Energy -5009.83127394 Eh
Two Electron Energy 1894.50881364 Eh
Potential Energy -3888.33619132 Eh
Kinetic Energy 1942.01545767 Eh
Virial Ratio 2.00221691
Dispersion correction -0.010736786 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.06188 -8.02567 0.03621
y -0.19724 0.73113 0.53389
z -3.41771 2.61455 -0.80316
μ [Debye] 2.45308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32073365 Eh
Final Single Point Energy -1946.33147044
Nuclear Repulsion 1169.00172664 Eh
Dispersion correction -0.010736786 Eh

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