GENERAL INFO

Title: Dimethylvinphos_Z_CONF113_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384915
Program: Orca 5.0.4 - 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 1.725969
Cl2 C15 1.723347
Cl3 C16 1.714184
P4 O7 1.589087
P4 O6 1.581689
P4 O8 1.463921
P4 O5 1.635670
O5 C10 1.364125
O6 C17 1.423425
O7 C18 1.425804
C9 C10 1.476570
C9 C11 1.392629
C9 C12 1.390666
C10 C16 1.325013
C11 C13 1.383289
C12 C14 1.384592
C12 H19 1.081226
C13 C15 1.386471
C13 H20 1.080519
C14 C15 1.384629
C14 H21 1.080519
C16 H22 1.079934
C17 H24 1.090417
C17 H23 1.090073
C17 H25 1.086881
C18 H28 1.087017
C18 H26 1.090143
C18 H27 1.090115

Total SCF energy

Value Units
Total Energy -2410.13698691 Eh
Nuclear Repulsion 1977.28669339 Eh
Electronic Energy -4387.42368030 Eh
One Electron Energy -7254.05052219 Eh
Two Electron Energy 2866.62684189 Eh
Potential Energy -4814.68791859 Eh
Kinetic Energy 2404.55093168 Eh
Virial Ratio 2.00232312
Dispersion correction -0.016635677 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.73841 12.60672 -0.13170
y 7.74060 -7.65450 0.08611
z 1.64156 -2.41576 -0.77421
μ [Debye] 2.00811

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13698691 Eh
Final Single Point Energy -2410.15362259
Nuclear Repulsion 1977.28669339 Eh
Dispersion correction -0.016635677 Eh

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