GENERAL INFO

Title: Dimethylvinphos_E_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385002
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 1.722767
Cl2 C15 1.724160
Cl3 C16 1.711552
P4 O8 1.465196
P4 O6 1.584850
P4 O7 1.603422
P4 O5 1.613975
O5 C10 1.380986
O6 C17 1.423039
O7 C18 1.426304
C9 C11 1.392784
C9 C10 1.474744
C9 C12 1.393457
C10 C16 1.327160
C11 C13 1.386167
C12 C14 1.382335
C12 H19 1.082294
C13 H20 1.080409
C13 C15 1.383442
C14 H21 1.080566
C14 C15 1.385844
C16 H22 1.080634
C17 H23 1.087023
C17 H24 1.091100
C17 H25 1.089865
C18 H26 1.091636
C18 H27 1.089590
C18 H28 1.087607

Total SCF energy

Value Units
Total Energy -2410.13387691 Eh
Nuclear Repulsion 1931.88159974 Eh
Electronic Energy -4342.01547664 Eh
One Electron Energy -7163.44212639 Eh
Two Electron Energy 2821.42664975 Eh
Potential Energy -4814.66064036 Eh
Kinetic Energy 2404.52676346 Eh
Virial Ratio 2.00233190
Dispersion correction -0.014555023 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.08987 24.54586 -1.54401
y -7.76286 8.25492 0.49207
z 6.53626 -6.13611 0.40015
μ [Debye] 4.24277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13387691 Eh
Final Single Point Energy -2410.14843193
Nuclear Repulsion 1931.88159974 Eh
Dispersion correction -0.014555023 Eh

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