GENERAL INFO

Title: Dimethylvinphos_E_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385022
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 1.723341
Cl2 C15 1.723628
Cl3 C16 1.716625
P4 O8 1.465937
P4 O6 1.589706
P4 O5 1.617637
P4 O7 1.592581
O5 C10 1.367363
O6 C17 1.425217
O7 C18 1.425042
C9 C12 1.390005
C9 C10 1.473547
C9 C11 1.391766
C10 C16 1.328490
C11 C13 1.384695
C12 C14 1.382836
C12 H19 1.081598
C13 C15 1.384936
C13 H20 1.080538
C14 H21 1.080411
C14 C15 1.385241
C16 H22 1.080913
C17 H25 1.090030
C17 H24 1.087435
C17 H23 1.090192
C18 H27 1.090877
C18 H28 1.090650
C18 H26 1.087101

Total SCF energy

Value Units
Total Energy -2410.13345416 Eh
Nuclear Repulsion 1943.96527483 Eh
Electronic Energy -4354.09872899 Eh
One Electron Energy -7187.63788897 Eh
Two Electron Energy 2833.53915998 Eh
Potential Energy -4814.67968947 Eh
Kinetic Energy 2404.54623531 Eh
Virial Ratio 2.00232361
Dispersion correction -0.015100062 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.85036 21.16681 -0.68355
y -2.55651 2.47059 -0.08592
z 6.97570 -6.04243 0.93327
μ [Debye] 2.94851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13345416 Eh
Final Single Point Energy -2410.14855423
Nuclear Repulsion 1943.96527483 Eh
Dispersion correction -0.015100062 Eh

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