GENERAL INFO

Title: Dimethylvinphos_E_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384918
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 1.726777
Cl2 C15 1.726447
Cl3 C16 1.719669
P4 O5 1.625148
P4 O7 1.579098
P4 O8 1.473186
P4 O6 1.579154
O5 C10 1.373622
O6 C17 1.436375
O7 C18 1.436880
C9 C12 1.391319
C9 C10 1.472525
C9 C11 1.392039
C10 C16 1.328897
C11 C13 1.384485
C12 C14 1.383601
C12 H19 1.081648
C13 H20 1.080925
C13 C15 1.385289
C14 H21 1.080703
C14 C15 1.385181
C16 H22 1.081629
C17 H25 1.086131
C17 H24 1.089569
C17 H23 1.088803
C18 H28 1.088829
C18 H26 1.086503
C18 H27 1.089248

Solvation input

CPCM Dielectric -0.03229241Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.14368918 Eh
Nuclear Repulsion 1951.13815590 Eh
Electronic Energy -4361.28184508 Eh
One Electron Energy -7202.33049327 Eh
Two Electron Energy 2841.04864818 Eh
Potential Energy -4814.62645345 Eh
Kinetic Energy 2404.48276427 Eh
Virial Ratio 2.00235432
Dispersion correction -0.015570496 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.64890 18.46185 -0.18705
y 1.77645 -0.97602 0.80043
z -9.97891 7.37974 -2.59917
μ [Debye] 6.92908

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14368918 Eh
Final Single Point Energy -2410.15925968
CPCM Dielectric -0.03229241 Eh
Nuclear Repulsion 1951.1381559 Eh
Dispersion correction -0.015570496 Eh

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