GENERAL INFO

Title: Chlormephos_CONF31_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385828
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 1.778782
S2 P4 2.115164
S2 C11 1.799005
S3 P4 1.909740
P4 O5 1.587018
P4 O6 1.606068
O5 C7 1.434094
O6 C8 1.434149
C7 H12 1.089599
C7 H13 1.092814
C7 C9 1.511069
C8 H15 1.092909
C8 C10 1.508750
C8 H14 1.092895
C9 H16 1.090589
C9 H18 1.089408
C9 H17 1.088385
C10 H20 1.089528
C10 H21 1.089986
C10 H19 1.089105
C11 H22 1.088419
C11 H23 1.087728

Total SCF energy

Value Units
Total Energy -1946.31898386 Eh
Nuclear Repulsion 1161.34440482 Eh
Electronic Energy -3107.66338868 Eh
One Electron Energy -4994.64254357 Eh
Two Electron Energy 1886.97915489 Eh
Potential Energy -3888.33009045 Eh
Kinetic Energy 1942.01110659 Eh
Virial Ratio 2.00221826
Dispersion correction -0.009831323 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.90599 -19.25561 0.65038
y -3.46811 3.76124 0.29313
z -8.16714 6.91960 -1.24754
μ [Debye] 3.65283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31898386 Eh
Final Single Point Energy -1946.32881518
Nuclear Repulsion 1161.34440482 Eh
Dispersion correction -0.009831323 Eh

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