GENERAL INFO

Title: Chlormephos_CONF110_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385836
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 1.779819
S2 C11 1.806913
S2 P4 2.086002
S3 P4 1.915069
P4 O5 1.601812
P4 O6 1.599561
O5 C7 1.434456
O6 C8 1.439674
C7 C9 1.512388
C7 H12 1.089208
C7 H13 1.092530
C8 H14 1.093001
C8 C10 1.509643
C8 H15 1.090057
C9 H18 1.088436
C9 H17 1.089620
C9 H16 1.090486
C10 H21 1.089055
C10 H20 1.089429
C10 H19 1.090478
C11 H22 1.087867
C11 H23 1.085924

Total SCF energy

Value Units
Total Energy -1946.31799951 Eh
Nuclear Repulsion 1171.34552601 Eh
Electronic Energy -3117.66352551 Eh
One Electron Energy -5014.71371653 Eh
Two Electron Energy 1897.05019101 Eh
Potential Energy -3888.33452273 Eh
Kinetic Energy 1942.01652323 Eh
Virial Ratio 2.00221495
Dispersion correction -0.010723459 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.78400 -11.62579 0.15821
y -1.93831 2.22517 0.28686
z -2.49724 1.56836 -0.92888
μ [Debye] 2.50356

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.31799951 Eh
Final Single Point Energy -1946.32872297
Nuclear Repulsion 1171.34552601 Eh
Dispersion correction -0.010723459 Eh

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