GENERAL INFO

Title: Dimethylvinphos_E_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385006
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 1.722527
Cl2 C15 1.724363
Cl3 C16 1.711655
P4 O6 1.590715
P4 O8 1.464920
P4 O7 1.585742
P4 O5 1.628076
O5 C10 1.377513
O6 C17 1.425429
O7 C18 1.424064
C9 C11 1.391896
C9 C10 1.474842
C9 C12 1.393579
C10 C16 1.326733
C11 C13 1.386485
C12 C14 1.382512
C12 H19 1.082520
C13 H20 1.080517
C13 C15 1.383716
C14 H21 1.080758
C14 C15 1.385974
C16 H22 1.081434
C17 H25 1.091126
C17 H23 1.089890
C17 H24 1.086872
C18 H26 1.089757
C18 H28 1.091433
C18 H27 1.087078

Total SCF energy

Value Units
Total Energy -2410.13376934 Eh
Nuclear Repulsion 1940.71051985 Eh
Electronic Energy -4350.84428919 Eh
One Electron Energy -7180.87962831 Eh
Two Electron Energy 2830.03533912 Eh
Potential Energy -4814.65841887 Eh
Kinetic Energy 2404.52464953 Eh
Virial Ratio 2.00233274
Dispersion correction -0.015181088 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.28306 20.43155 -0.85151
y -3.79608 4.60260 0.80652
z 12.24818 -11.30124 0.94694
μ [Debye] 3.83149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13376934 Eh
Final Single Point Energy -2410.14895043
Nuclear Repulsion 1940.71051985 Eh
Dispersion correction -0.015181088 Eh

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