GENERAL INFO

Title: Dimethylvinphos_Z_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384872
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 1.725809
Cl2 C15 1.726977
Cl3 C16 1.715628
P4 O7 1.584678
P4 O8 1.471670
P4 O5 1.612709
P4 O6 1.588494
O5 C10 1.368841
O6 C17 1.434142
O7 C18 1.433885
C9 C10 1.472666
C9 C12 1.392286
C9 C11 1.394933
C10 C16 1.328001
C11 C13 1.383878
C12 C14 1.384187
C12 H19 1.082072
C13 C15 1.386021
C13 H20 1.081331
C14 C15 1.384324
C14 H21 1.081109
C16 H22 1.080780
C17 H25 1.089496
C17 H24 1.089643
C17 H23 1.087058
C18 H27 1.089915
C18 H26 1.090349
C18 H28 1.086911

Solvation input

CPCM Dielectric -0.02728600Eh

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 -2410.15453495 Eh
Nuclear Repulsion 1977.04997537 Eh
Electronic Energy -4387.20451032 Eh
One Electron Energy -7254.21529526 Eh
Two Electron Energy 2867.01078494 Eh
Potential Energy -4814.65522886 Eh
Kinetic Energy 2404.50069391 Eh
Virial Ratio 2.00235136
Dispersion correction -0.015888162 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.70165 12.38594 0.68430
y 2.74628 -3.77693 -1.03064
z 15.53250 -13.10685 2.42565
μ [Debye] 6.92110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15453495 Eh
Final Single Point Energy -2410.17042311
CPCM Dielectric -0.027286 Eh
Nuclear Repulsion 1977.04997537 Eh
Dispersion correction -0.015888162 Eh

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