GENERAL INFO

Title: Dimethylvinphos_E_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385003
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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 1.722513
Cl2 C15 1.723978
Cl3 C16 1.711923
P4 O8 1.468776
P4 O5 1.619984
P4 O6 1.590485
P4 O7 1.586324
O5 C10 1.379590
O6 C17 1.425096
O7 C18 1.424776
C9 C10 1.473673
C9 C12 1.391909
C9 C11 1.391803
C10 C16 1.326877
C11 C13 1.386171
C12 C14 1.381991
C12 H19 1.082023
C13 H20 1.080379
C13 C15 1.383307
C14 H21 1.080431
C14 C15 1.386049
C16 H22 1.081125
C17 H24 1.089899
C17 H23 1.090876
C17 H25 1.086914
C18 H27 1.090540
C18 H26 1.086452
C18 H28 1.089139

Total SCF energy

Value Units
Total Energy -2410.13344972 Eh
Nuclear Repulsion 1971.63184917 Eh
Electronic Energy -4381.76529890 Eh
One Electron Energy -7243.12070694 Eh
Two Electron Energy 2861.35540804 Eh
Potential Energy -4814.68892506 Eh
Kinetic Energy 2404.55547534 Eh
Virial Ratio 2.00231975
Dispersion correction -0.015442628 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.06536 21.42319 -0.64216
y -5.91733 5.50149 -0.41584
z -3.05893 2.36322 -0.69570
μ [Debye] 2.62840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13344972 Eh
Final Single Point Energy -2410.14889235
Nuclear Repulsion 1971.63184917 Eh
Dispersion correction -0.015442628 Eh

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