GENERAL INFO

Title: Dimethylvinphos_E_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385004
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 1.722717
Cl2 C15 1.723948
Cl3 C16 1.711553
P4 O8 1.467776
P4 O7 1.586937
P4 O6 1.590451
P4 O5 1.623564
O5 C10 1.378085
O6 C17 1.424036
O7 C18 1.425646
C9 C10 1.475117
C9 C12 1.391452
C9 C11 1.391958
C10 C16 1.326197
C11 C13 1.385875
C12 C14 1.382372
C12 H19 1.081892
C13 C15 1.383787
C13 H20 1.080504
C14 H21 1.080507
C14 C15 1.385814
C16 H22 1.081045
C17 H25 1.091172
C17 H24 1.086956
C17 H23 1.090357
C18 H28 1.086780
C18 H27 1.088783
C18 H26 1.090262

Total SCF energy

Value Units
Total Energy -2410.13309465 Eh
Nuclear Repulsion 1978.20237787 Eh
Electronic Energy -4388.33547252 Eh
One Electron Energy -7256.24165716 Eh
Two Electron Energy 2867.90618464 Eh
Potential Energy -4814.68163714 Eh
Kinetic Energy 2404.54854248 Eh
Virial Ratio 2.00232250
Dispersion correction -0.015808961 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.94836 20.39370 -0.55466
y -5.13070 4.91995 -0.21075
z -5.55540 4.70982 -0.84558
μ [Debye] 2.62565

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13309465 Eh
Final Single Point Energy -2410.14890361
Nuclear Repulsion 1978.20237787 Eh
Dispersion correction -0.015808961 Eh

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