GENERAL INFO

Title: Chlormephos_CONF74_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385822
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 1.780730
S2 P4 2.110253
S2 C11 1.797661
S3 P4 1.920844
P4 O6 1.594525
P4 O5 1.600660
O5 C7 1.436004
O6 C8 1.435611
C7 H12 1.093771
C7 H13 1.090028
C7 C9 1.510670
C8 C10 1.511672
C8 H15 1.092403
C8 H14 1.088909
C9 H17 1.090300
C9 H18 1.089690
C9 H16 1.088707
C10 H21 1.090315
C10 H19 1.089655
C10 H20 1.089177
C11 H22 1.088143
C11 H23 1.087536

Total SCF energy

Value Units
Total Energy -1946.31848926 Eh
Nuclear Repulsion 1168.42239239 Eh
Electronic Energy -3114.74088165 Eh
One Electron Energy -5008.87567908 Eh
Two Electron Energy 1894.13479743 Eh
Potential Energy -3888.33718585 Eh
Kinetic Energy 1942.01869659 Eh
Virial Ratio 2.00221408
Dispersion correction -0.010281601 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.44047 -16.91776 0.52271
y -7.48013 7.54363 0.06350
z -1.19723 0.83256 -0.36468
μ [Debye] 1.62802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31848926 Eh
Final Single Point Energy -1946.32877086
Nuclear Repulsion 1168.42239239 Eh
Dispersion correction -0.010281601 Eh

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