GENERAL INFO

Title: Dimethylvinphos_E_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385016
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 1.724536
Cl2 C15 1.723822
Cl3 C16 1.714908
P4 O6 1.592257
P4 O5 1.614955
P4 O8 1.463869
P4 O7 1.597020
O5 C10 1.372105
O6 C17 1.423251
O7 C18 1.425262
C9 C10 1.474269
C9 C12 1.390165
C9 C11 1.391228
C10 C16 1.327352
C11 C13 1.384427
C12 C14 1.382857
C12 H19 1.081220
C13 C15 1.385014
C13 H20 1.080550
C14 H21 1.080540
C14 C15 1.385304
C16 H22 1.081220
C17 H24 1.086975
C17 H25 1.090406
C17 H23 1.090547
C18 H28 1.090397
C18 H27 1.089657
C18 H26 1.086940

Total SCF energy

Value Units
Total Energy -2410.13260031 Eh
Nuclear Repulsion 1996.20185214 Eh
Electronic Energy -4406.33445244 Eh
One Electron Energy -7291.72596919 Eh
Two Electron Energy 2885.39151675 Eh
Potential Energy -4814.67830049 Eh
Kinetic Energy 2404.54570018 Eh
Virial Ratio 2.00232347
Dispersion correction -0.016959464 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.20998 15.57476 0.36478
y -7.82378 7.43258 -0.39120
z -9.89426 8.74960 -1.14466
μ [Debye] 3.21148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13260031 Eh
Final Single Point Energy -2410.14955977
Nuclear Repulsion 1996.20185214 Eh
Dispersion correction -0.016959464 Eh

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