GENERAL INFO

Title: Dimethylvinphos_E_CONF77_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384958
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 1.724399
Cl2 C15 1.727612
Cl3 C16 1.716919
P4 O5 1.617543
P4 O8 1.472127
P4 O6 1.589137
P4 O7 1.580856
O5 C10 1.373828
O6 C17 1.435233
O7 C18 1.433241
C9 C11 1.392599
C9 C10 1.474366
C9 C12 1.392932
C10 C16 1.326855
C11 C13 1.386333
C12 C14 1.382675
C12 H19 1.082666
C13 H20 1.081388
C13 C15 1.384004
C14 H21 1.081206
C14 C15 1.386193
C16 H22 1.082515
C17 H24 1.086976
C17 H25 1.089199
C17 H23 1.090016
C18 H28 1.087048
C18 H26 1.089736
C18 H27 1.090011

Solvation input

CPCM Dielectric -0.02635974Eh

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 -2410.15183005 Eh
Nuclear Repulsion 1938.61376192 Eh
Electronic Energy -4348.76559197 Eh
One Electron Energy -7176.63379337 Eh
Two Electron Energy 2827.86820139 Eh
Potential Energy -4814.61950163 Eh
Kinetic Energy 2404.46767158 Eh
Virial Ratio 2.00236400
Dispersion correction -0.015307351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.12019 21.12017 -0.00002
y -13.66331 11.71262 -1.95069
z -6.81829 5.00143 -1.81685
μ [Debye] 6.77576

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15183005 Eh
Final Single Point Energy -2410.1671374
CPCM Dielectric -0.02635974 Eh
Nuclear Repulsion 1938.61376192 Eh
Dispersion correction -0.015307351 Eh

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