GENERAL INFO

Title: Chlormephos_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385831
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 1.779687
S2 P4 2.114220
S2 C11 1.799119
S3 P4 1.909889
P4 O6 1.585120
P4 O5 1.604858
O5 C7 1.436891
O6 C8 1.434064
C7 H12 1.093637
C7 H13 1.090107
C7 C9 1.509554
C8 C10 1.510508
C8 H15 1.089815
C8 H14 1.092621
C9 H17 1.088924
C9 H16 1.089352
C9 H18 1.090431
C10 H20 1.090415
C10 H21 1.089429
C10 H19 1.088721
C11 H23 1.088872
C11 H22 1.087774

Total SCF energy

Value Units
Total Energy -1946.31871584 Eh
Nuclear Repulsion 1165.97967913 Eh
Electronic Energy -3112.29839498 Eh
One Electron Energy -5003.93041703 Eh
Two Electron Energy 1891.63202206 Eh
Potential Energy -3888.33623906 Eh
Kinetic Energy 1942.01752321 Eh
Virial Ratio 2.00221481
Dispersion correction -0.010075734 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.30805 -13.99549 0.31256
y -11.53589 11.30185 -0.23405
z -7.43375 6.13047 -1.30328
μ [Debye] 3.45818

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31871584 Eh
Final Single Point Energy -1946.32879158
Nuclear Repulsion 1165.97967913 Eh
Dispersion correction -0.010075734 Eh

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