GENERAL INFO

Title: Chlormephos_CONF121_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385834
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 1.779594
S2 C11 1.806357
S2 P4 2.100966
S3 P4 1.911194
P4 O5 1.590069
P4 O6 1.604233
O5 C7 1.434442
O6 C8 1.432925
C7 C9 1.511346
C7 H12 1.089007
C7 H13 1.092119
C8 C10 1.509476
C8 H14 1.094542
C8 H15 1.091868
C9 H18 1.088409
C9 H17 1.089678
C9 H16 1.090451
C10 H21 1.089810
C10 H19 1.089174
C10 H20 1.089969
C11 H22 1.087718
C11 H23 1.086765

Total SCF energy

Value Units
Total Energy -1946.31938432 Eh
Nuclear Repulsion 1167.83124268 Eh
Electronic Energy -3114.15062701 Eh
One Electron Energy -5007.51278536 Eh
Two Electron Energy 1893.36215835 Eh
Potential Energy -3888.33547595 Eh
Kinetic Energy 1942.01609162 Eh
Virial Ratio 2.00221589
Dispersion correction -0.010713258 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.33372 -8.23370 0.10002
y 1.39780 -0.70617 0.69163
z -2.39700 1.77448 -0.62251
μ [Debye] 2.37883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31938432 Eh
Final Single Point Energy -1946.33009758
Nuclear Repulsion 1167.83124268 Eh
Dispersion correction -0.010713258 Eh

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