GENERAL INFO

Title: Dimethylvinphos_E_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385008
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 1.718533
Cl2 C15 1.723693
Cl3 C16 1.711437
P4 O5 1.616400
P4 O8 1.463895
P4 O6 1.598013
P4 O7 1.588630
O5 C10 1.376525
O6 C17 1.424343
O7 C18 1.423422
C9 C12 1.392380
C9 C11 1.392528
C9 C10 1.475088
C10 C16 1.325960
C11 C13 1.386292
C12 C14 1.383179
C12 H19 1.082224
C13 H20 1.080531
C13 C15 1.384258
C14 H21 1.080651
C14 C15 1.386028
C16 H22 1.081102
C17 H25 1.087084
C17 H24 1.090110
C17 H23 1.091479
C18 H28 1.087033
C18 H26 1.090561
C18 H27 1.091157

Total SCF energy

Value Units
Total Energy -2410.13220012 Eh
Nuclear Repulsion 2008.79474686 Eh
Electronic Energy -4418.92694698 Eh
One Electron Energy -7316.98515739 Eh
Two Electron Energy 2898.05821041 Eh
Potential Energy -4814.68405306 Eh
Kinetic Energy 2404.55185293 Eh
Virial Ratio 2.00232074
Dispersion correction -0.017276872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.59641 14.92749 0.33109
y -10.48840 10.32180 -0.16660
z 1.67627 -1.04052 0.63575
μ [Debye] 1.87052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13220012 Eh
Final Single Point Energy -2410.14947699
Nuclear Repulsion 2008.79474686 Eh
Dispersion correction -0.017276872 Eh

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