GENERAL INFO

Title: Chlormephos_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385837
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 1.783396
S2 P4 2.121463
S2 C11 1.796777
S3 P4 1.920441
P4 O6 1.592036
P4 O5 1.595441
O5 C7 1.432455
O6 C8 1.432607
C7 H13 1.092211
C7 H12 1.089322
C7 C9 1.511941
C8 H14 1.089566
C8 H15 1.093308
C8 C10 1.511473
C9 H16 1.090325
C9 H18 1.089151
C9 H17 1.089455
C10 H20 1.089258
C10 H21 1.090609
C10 H19 1.088048
C11 H23 1.088227
C11 H22 1.087153

Total SCF energy

Value Units
Total Energy -1946.31833474 Eh
Nuclear Repulsion 1176.35612064 Eh
Electronic Energy -3122.67445538 Eh
One Electron Energy -5024.63685328 Eh
Two Electron Energy 1901.96239790 Eh
Potential Energy -3888.33260040 Eh
Kinetic Energy 1942.01426566 Eh
Virial Ratio 2.00221629
Dispersion correction -0.010854610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.89500 -5.16742 -0.27241
y -7.95170 7.61196 -0.33974
z -0.91425 0.42242 -0.49182
μ [Debye] 1.66972

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31833474 Eh
Final Single Point Energy -1946.32918935
Nuclear Repulsion 1176.35612064 Eh
Dispersion correction -0.010854610 Eh

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