GENERAL INFO

Title: Chlormephos_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385829
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 1.778173
S2 P4 2.096562
S2 C11 1.801083
S3 P4 1.921047
P4 O5 1.591204
P4 O6 1.602562
O5 C7 1.434397
O6 C8 1.432649
C7 H12 1.092161
C7 H13 1.088942
C7 C9 1.511700
C8 H15 1.092208
C8 H14 1.093672
C8 C10 1.508461
C9 H18 1.090390
C9 H17 1.089925
C9 H16 1.089243
C10 H21 1.089720
C10 H20 1.088854
C10 H19 1.088987
C11 H23 1.087974
C11 H22 1.088462

Total SCF energy

Value Units
Total Energy -1946.32047346 Eh
Nuclear Repulsion 1163.64534532 Eh
Electronic Energy -3109.96581878 Eh
One Electron Energy -4999.38429439 Eh
Two Electron Energy 1889.41847561 Eh
Potential Energy -3888.34936373 Eh
Kinetic Energy 1942.02889026 Eh
Virial Ratio 2.00220985
Dispersion correction -0.009572022 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.44290 -19.71833 0.72456
y -5.13836 5.35166 0.21331
z -0.50868 0.32406 -0.18462
μ [Debye] 1.97636

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32047346 Eh
Final Single Point Energy -1946.33004548
Nuclear Repulsion 1163.64534532 Eh
Dispersion correction -0.009572022 Eh

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