GENERAL INFO

Title: Dimethylvinphos_E_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385019
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 1.720520
Cl2 C15 1.723571
Cl3 C16 1.714001
P4 O8 1.464089
P4 O7 1.583613
P4 O6 1.596610
P4 O5 1.622403
O5 C10 1.368369
O6 C17 1.424839
O7 C18 1.421814
C9 C12 1.391165
C9 C11 1.392539
C9 C10 1.478457
C10 C16 1.327320
C11 C13 1.385018
C12 C14 1.383556
C12 H19 1.080791
C13 H20 1.080567
C13 C15 1.385271
C14 C15 1.385007
C14 H21 1.080360
C16 H22 1.081157
C17 H23 1.086988
C17 H25 1.090357
C17 H24 1.089438
C18 H28 1.090610
C18 H27 1.090168
C18 H26 1.087137

Total SCF energy

Value Units
Total Energy -2410.13099822 Eh
Nuclear Repulsion 2012.57888236 Eh
Electronic Energy -4422.70988058 Eh
One Electron Energy -7324.53451626 Eh
Two Electron Energy 2901.82463569 Eh
Potential Energy -4814.66888871 Eh
Kinetic Energy 2404.53789049 Eh
Virial Ratio 2.00232606
Dispersion correction -0.017884697 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.93518 15.27198 -0.66320
y -10.30461 10.57109 0.26648
z 1.50948 -0.72599 0.78348
μ [Debye] 2.69563

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13099822 Eh
Final Single Point Energy -2410.14888291
Nuclear Repulsion 2012.57888236 Eh
Dispersion correction -0.017884697 Eh

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