GENERAL INFO

Title: Dimethylvinphos_E_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384996
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 1.720859
Cl2 C15 1.723797
Cl3 C16 1.712572
P4 O5 1.614777
P4 O8 1.469599
P4 O7 1.589283
P4 O6 1.592183
O5 C10 1.378529
O6 C17 1.426213
O7 C18 1.425620
C9 C11 1.392769
C9 C10 1.474048
C9 C12 1.393857
C10 C16 1.329033
C11 C13 1.387206
C12 C14 1.381173
C12 H19 1.081356
C13 H20 1.080326
C13 C15 1.382679
C14 C15 1.386032
C14 H21 1.080506
C16 H22 1.081124
C17 H23 1.090565
C17 H24 1.086389
C17 H25 1.088961
C18 H28 1.090601
C18 H27 1.089995
C18 H26 1.086851

Total SCF energy

Value Units
Total Energy -2410.13434170 Eh
Nuclear Repulsion 1928.33989796 Eh
Electronic Energy -4338.47423966 Eh
One Electron Energy -7156.33446479 Eh
Two Electron Energy 2817.86022513 Eh
Potential Energy -4814.66799345 Eh
Kinetic Energy 2404.53365175 Eh
Virial Ratio 2.00232922
Dispersion correction -0.014209014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.80193 23.15433 -0.64760
y -13.59223 12.45530 -1.13692
z 3.07646 -2.80588 0.27058
μ [Debye] 3.39612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1343417 Eh
Final Single Point Energy -2410.14855072
Nuclear Repulsion 1928.33989796 Eh
Dispersion correction -0.014209014 Eh

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