GENERAL INFO

Title: Chlormephos_CONF95_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385817
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 1.779192
S2 P4 2.095013
S2 C11 1.799823
S3 P4 1.921683
P4 O5 1.601289
P4 O6 1.590152
O5 C7 1.432471
O6 C8 1.435177
C7 H12 1.093070
C7 H13 1.092698
C7 C9 1.509304
C8 H14 1.092311
C8 C10 1.508773
C8 H15 1.091865
C9 H18 1.089941
C9 H16 1.089318
C9 H17 1.089276
C10 H20 1.089290
C10 H19 1.090110
C10 H21 1.089012
C11 H23 1.088330
C11 H22 1.087832

Total SCF energy

Value Units
Total Energy -1946.32026626 Eh
Nuclear Repulsion 1155.89174875 Eh
Electronic Energy -3102.21201501 Eh
One Electron Energy -4983.87572660 Eh
Two Electron Energy 1881.66371159 Eh
Potential Energy -3888.34183001 Eh
Kinetic Energy 1942.02156375 Eh
Virial Ratio 2.00221352
Dispersion correction -0.009320246 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.44182 -12.30634 0.13549
y -10.99719 10.39059 -0.60659
z -1.95006 1.61238 -0.33769
μ [Debye] 1.79794

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.32026626 Eh
Final Single Point Energy -1946.32958651
Nuclear Repulsion 1155.89174875 Eh
Dispersion correction -0.009320246 Eh

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