GENERAL INFO

Title: Chlormephos_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385826
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 1.780545
S2 P4 2.112784
S2 C11 1.798247
S3 P4 1.911810
P4 O5 1.603507
P4 O6 1.586392
O5 C7 1.436871
O6 C8 1.433189
C7 H12 1.092902
C7 H13 1.090134
C7 C9 1.510120
C8 H14 1.091767
C8 H15 1.089024
C8 C10 1.511853
C9 H17 1.089084
C9 H16 1.089544
C9 H18 1.090486
C10 H21 1.088585
C10 H19 1.090408
C10 H20 1.089191
C11 H23 1.088935
C11 H22 1.087625

Total SCF energy

Value Units
Total Energy -1946.31780384 Eh
Nuclear Repulsion 1169.95408115 Eh
Electronic Energy -3116.27188499 Eh
One Electron Energy -5011.87542824 Eh
Two Electron Energy 1895.60354326 Eh
Potential Energy -3888.33538835 Eh
Kinetic Energy 1942.01758451 Eh
Virial Ratio 2.00221431
Dispersion correction -0.010301339 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.70165 -12.49038 0.21127
y -10.50125 10.45816 -0.04309
z -10.35526 9.07960 -1.27566
μ [Debye] 3.28846

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31780384 Eh
Final Single Point Energy -1946.32810518
Nuclear Repulsion 1169.95408115 Eh
Dispersion correction -0.010301339 Eh

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