GENERAL INFO

Title: Dimethylvinphos_Z_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384887
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 1.727541
Cl2 C15 1.726118
Cl3 C16 1.716214
P4 O7 1.579548
P4 O8 1.472075
P4 O6 1.584813
P4 O5 1.622594
O5 C10 1.368891
O6 C17 1.433120
O7 C18 1.435027
C9 C10 1.474264
C9 C11 1.394670
C9 C12 1.395164
C10 C16 1.326190
C11 C13 1.387264
C12 C14 1.381091
C12 H19 1.082162
C13 H20 1.081374
C13 C15 1.383698
C14 H21 1.080972
C14 C15 1.386159
C16 H22 1.080583
C17 H23 1.089962
C17 H24 1.086494
C17 H25 1.089149
C18 H28 1.088611
C18 H27 1.086867
C18 H26 1.090049

Solvation input

CPCM Dielectric -0.02504816Eh

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 -2410.15368901 Eh
Nuclear Repulsion 1988.94070369 Eh
Electronic Energy -4399.09439270 Eh
One Electron Energy -7277.70650337 Eh
Two Electron Energy 2878.61211067 Eh
Potential Energy -4814.64073134 Eh
Kinetic Energy 2404.48704233 Eh
Virial Ratio 2.00235670
Dispersion correction -0.017115298 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.13187 11.77629 -0.35559
y 7.04371 -7.01045 0.03327
z 3.68341 -5.10492 -1.42151
μ [Debye] 3.72548

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15368901 Eh
Final Single Point Energy -2410.17080431
CPCM Dielectric -0.02504816 Eh
Nuclear Repulsion 1988.94070369 Eh
Dispersion correction -0.017115298 Eh

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