GENERAL INFO

Title: Dimethylvinphos_Z_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384914
Program: Orca 5.0.4 - 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 1.725872
Cl2 C15 1.723605
Cl3 C16 1.715004
P4 O7 1.588265
P4 O5 1.636301
P4 O6 1.581943
P4 O8 1.462491
O5 C10 1.360595
O6 C17 1.423924
O7 C18 1.424870
C9 C10 1.476366
C9 C11 1.391939
C9 C12 1.389991
C10 C16 1.329128
C11 C13 1.382745
C12 C14 1.383036
C12 H19 1.081569
C13 H20 1.080412
C13 C15 1.385622
C14 H21 1.080420
C14 C15 1.384043
C16 H22 1.079882
C17 H24 1.089810
C17 H25 1.090028
C17 H23 1.087007
C18 H28 1.089687
C18 H26 1.087224
C18 H27 1.090203

Total SCF energy

Value Units
Total Energy -2410.13503003 Eh
Nuclear Repulsion 1978.28670711 Eh
Electronic Energy -4388.42173714 Eh
One Electron Energy -7256.29438981 Eh
Two Electron Energy 2867.87265268 Eh
Potential Energy -4814.68281353 Eh
Kinetic Energy 2404.54778350 Eh
Virial Ratio 2.00232362
Dispersion correction -0.016358224 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.28192 12.50765 -0.77427
y 5.45327 -5.80009 -0.34682
z -5.26330 5.49065 0.22735
μ [Debye] 2.23255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13503003 Eh
Final Single Point Energy -2410.15138825
Nuclear Repulsion 1978.28670711 Eh
Dispersion correction -0.016358224 Eh

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