GENERAL INFO

Title: Dimethylvinphos_E_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384960
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 1.725592
Cl2 C15 1.727092
Cl3 C16 1.715628
P4 O7 1.584295
P4 O6 1.579830
P4 O8 1.471115
P4 O5 1.624504
O5 C10 1.375188
O6 C17 1.434118
O7 C18 1.433744
C9 C11 1.392836
C9 C10 1.474598
C9 C12 1.392928
C10 C16 1.326078
C11 C13 1.386449
C12 C14 1.382635
C12 H19 1.082790
C13 H20 1.081330
C13 C15 1.384210
C14 C15 1.385768
C14 H21 1.081045
C16 H22 1.082203
C17 H23 1.090112
C17 H24 1.086813
C17 H25 1.089653
C18 H26 1.087052
C18 H28 1.090153
C18 H27 1.090130

Solvation input

CPCM Dielectric -0.02655635Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.15243000 Eh
Nuclear Repulsion 1940.46779588 Eh
Electronic Energy -4350.62022588 Eh
One Electron Energy -7180.57101832 Eh
Two Electron Energy 2829.95079244 Eh
Potential Energy -4814.62501918 Eh
Kinetic Energy 2404.47258918 Eh
Virial Ratio 2.00236220
Dispersion correction -0.015381507 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.85537 20.14440 -0.71097
y -5.60207 6.55444 0.95236
z 10.68241 -9.00025 1.68216
μ [Debye] 5.23521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15243 Eh
Final Single Point Energy -2410.16781151
CPCM Dielectric -0.02655635 Eh
Nuclear Repulsion 1940.46779588 Eh
Dispersion correction -0.015381507 Eh

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