GENERAL INFO

Title: Dimethylvinphos_E_CONF47_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385007
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 1.718539
Cl2 C15 1.723473
Cl3 C16 1.710479
P4 O5 1.615635
P4 O8 1.463929
P4 O6 1.597178
P4 O7 1.590783
O5 C10 1.376966
O6 C17 1.424304
O7 C18 1.422725
C9 C12 1.393746
C9 C11 1.392647
C9 C10 1.472824
C10 C16 1.326719
C11 C13 1.387246
C12 C14 1.381792
C12 H19 1.082086
C13 H20 1.080546
C13 C15 1.383680
C14 C15 1.386341
C14 H21 1.080563
C16 H22 1.081144
C17 H23 1.087038
C17 H25 1.089753
C17 H24 1.091204
C18 H27 1.087152
C18 H28 1.090509
C18 H26 1.090898

Total SCF energy

Value Units
Total Energy -2410.13216371 Eh
Nuclear Repulsion 2003.90205971 Eh
Electronic Energy -4414.03422342 Eh
One Electron Energy -7307.18368114 Eh
Two Electron Energy 2893.14945772 Eh
Potential Energy -4814.68930020 Eh
Kinetic Energy 2404.55713649 Eh
Virial Ratio 2.00231853
Dispersion correction -0.017093510 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.27227 15.41289 0.14062
y -10.64897 10.59869 -0.05028
z 1.62362 -0.89209 0.73153
μ [Debye] 1.89774

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13216371 Eh
Final Single Point Energy -2410.14925722
Nuclear Repulsion 2003.90205971 Eh
Dispersion correction -0.017093510 Eh

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