GENERAL INFO

Title: Chlormephos_CONF65_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385823
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 1.779332
S2 C11 1.806077
S2 P4 2.101343
S3 P4 1.914045
P4 O5 1.593008
P4 O6 1.602022
O5 C7 1.434976
O6 C8 1.434186
C7 C9 1.512581
C7 H12 1.088747
C7 H13 1.092272
C8 C10 1.513104
C8 H15 1.089306
C8 H14 1.092136
C9 H16 1.088360
C9 H18 1.089453
C9 H17 1.090515
C10 H19 1.090410
C10 H21 1.089053
C10 H20 1.090110
C11 H22 1.087982
C11 H23 1.086615

Total SCF energy

Value Units
Total Energy -1946.31728877 Eh
Nuclear Repulsion 1179.82604803 Eh
Electronic Energy -3126.14333680 Eh
One Electron Energy -5031.59598782 Eh
Two Electron Energy 1905.45265102 Eh
Potential Energy -3888.33066731 Eh
Kinetic Energy 1942.01337854 Eh
Virial Ratio 2.00221621
Dispersion correction -0.011222159 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.95724 -6.94528 0.01196
y 1.34350 -0.71142 0.63207
z 0.77884 -1.28242 -0.50358
μ [Debye] 2.05439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31728877 Eh
Final Single Point Energy -1946.32851093
Nuclear Repulsion 1179.82604803 Eh
Dispersion correction -0.011222159 Eh

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