GENERAL INFO

Title: Dimethylvinphos_E_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385013
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 1.719619
Cl2 C15 1.724457
Cl3 C16 1.714509
P4 O5 1.614551
P4 O6 1.587550
P4 O8 1.464008
P4 O7 1.601328
O5 C10 1.372356
O6 C17 1.424067
O7 C18 1.424231
C9 C10 1.473945
C9 C11 1.391953
C9 C12 1.390116
C10 C16 1.328460
C11 C13 1.384695
C12 C14 1.382786
C12 H19 1.081087
C13 H20 1.080470
C13 C15 1.384799
C14 H21 1.080521
C14 C15 1.385326
C16 H22 1.081610
C17 H23 1.090147
C17 H24 1.091054
C17 H25 1.086736
C18 H27 1.089749
C18 H26 1.087656
C18 H28 1.091297

Total SCF energy

Value Units
Total Energy -2410.13147655 Eh
Nuclear Repulsion 1997.47968005 Eh
Electronic Energy -4407.61115660 Eh
One Electron Energy -7294.39937821 Eh
Two Electron Energy 2886.78822161 Eh
Potential Energy -4814.68418309 Eh
Kinetic Energy 2404.55270654 Eh
Virial Ratio 2.00232009
Dispersion correction -0.016737363 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.37595 15.56598 0.19003
y -4.33743 4.46130 0.12388
z 13.84136 -12.50682 1.33453
μ [Debye] 3.44077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13147655 Eh
Final Single Point Energy -2410.14821391
Nuclear Repulsion 1997.47968005 Eh
Dispersion correction -0.016737363 Eh

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