GENERAL INFO

Title: Dimethylvinphos_E_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385005
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 1.721838
Cl2 C15 1.723125
Cl3 C16 1.710884
P4 O8 1.463707
P4 O5 1.623076
P4 O6 1.585864
P4 O7 1.598398
O5 C10 1.379681
O6 C17 1.422066
O7 C18 1.425672
C9 C10 1.473259
C9 C12 1.393522
C9 C11 1.392697
C10 C16 1.327575
C11 C13 1.387145
C12 C14 1.381630
C12 H19 1.082153
C13 H20 1.080509
C13 C15 1.382945
C14 H21 1.080644
C14 C15 1.386194
C16 H22 1.081551
C17 H25 1.090753
C17 H24 1.086949
C17 H23 1.090114
C18 H27 1.088704
C18 H28 1.086659
C18 H26 1.090654

Total SCF energy

Value Units
Total Energy -2410.13212939 Eh
Nuclear Repulsion 1982.79135807 Eh
Electronic Energy -4392.92348746 Eh
One Electron Energy -7264.99693287 Eh
Two Electron Energy 2872.07344541 Eh
Potential Energy -4814.66921283 Eh
Kinetic Energy 2404.53708344 Eh
Virial Ratio 2.00232687
Dispersion correction -0.016086736 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.99019 17.25219 0.26200
y -9.32420 8.27085 -1.05335
z -4.87241 3.87569 -0.99672
μ [Debye] 3.74571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13212939 Eh
Final Single Point Energy -2410.14821612
Nuclear Repulsion 1982.79135807 Eh
Dispersion correction -0.016086736 Eh

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