GENERAL INFO

Title: Dimethylvinphos_Z_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384871
Program: Orca 5.0.4 - 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 1.726049
Cl2 C15 1.727063
Cl3 C16 1.715314
P4 O7 1.583553
P4 O8 1.471670
P4 O5 1.613154
P4 O6 1.588751
O5 C10 1.368444
O6 C17 1.434167
O7 C18 1.433778
C9 C10 1.473051
C9 C12 1.392237
C9 C11 1.395040
C10 C16 1.328168
C11 C13 1.383916
C12 C14 1.384242
C12 H19 1.082052
C13 C15 1.385992
C13 H20 1.081331
C14 C15 1.384328
C14 H21 1.081113
C16 H22 1.080902
C17 H24 1.089176
C17 H23 1.089261
C17 H25 1.086741
C18 H28 1.089828
C18 H27 1.090203
C18 H26 1.086855

Solvation input

CPCM Dielectric -0.02697837Eh

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 -2410.15454122 Eh
Nuclear Repulsion 1975.84326737 Eh
Electronic Energy -4385.99780859 Eh
One Electron Energy -7251.79619610 Eh
Two Electron Energy 2865.79838751 Eh
Potential Energy -4814.65321953 Eh
Kinetic Energy 2404.49867831 Eh
Virial Ratio 2.00235220
Dispersion correction -0.015832307 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.66872 12.34597 0.67725
y 2.65701 -3.71968 -1.06267
z 15.25441 -12.90908 2.34532
μ [Debye] 6.76733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15454122 Eh
Final Single Point Energy -2410.17037352
CPCM Dielectric -0.02697837 Eh
Nuclear Repulsion 1975.84326737 Eh
Dispersion correction -0.015832307 Eh

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