GENERAL INFO

Title: Chlormephos_CONF82_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385821
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 1.780000
S2 P4 2.089581
S2 C11 1.807306
S3 P4 1.913564
P4 O6 1.600431
P4 O5 1.599932
O5 C7 1.435104
O6 C8 1.434956
C7 H12 1.092775
C7 H13 1.089306
C7 C9 1.512324
C8 H15 1.089120
C8 C10 1.512468
C8 H14 1.092591
C9 H18 1.090109
C9 H16 1.090382
C9 H17 1.089407
C10 H20 1.090621
C10 H19 1.089730
C10 H21 1.088307
C11 H23 1.087722
C11 H22 1.086422

Total SCF energy

Value Units
Total Energy -1946.31752390 Eh
Nuclear Repulsion 1176.45491439 Eh
Electronic Energy -3122.77243829 Eh
One Electron Energy -5024.93544200 Eh
Two Electron Energy 1902.16300371 Eh
Potential Energy -3888.33481066 Eh
Kinetic Energy 1942.01728676 Eh
Virial Ratio 2.00221431
Dispersion correction -0.010983236 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.86412 -10.03764 -0.17352
y -8.99706 8.49447 -0.50258
z -3.79069 2.97126 -0.81943
μ [Debye] 2.48286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.3175239 Eh
Final Single Point Energy -1946.32850714
Nuclear Repulsion 1176.45491439 Eh
Dispersion correction -0.010983236 Eh

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