GENERAL INFO

Title: Dimethylvinphos_Z_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384867
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 1.724831
Cl2 C15 1.726906
Cl3 C16 1.719304
P4 O5 1.620985
P4 O7 1.584022
P4 O8 1.474096
P4 O6 1.580139
O5 C10 1.364729
O6 C17 1.433581
O7 C18 1.434649
C9 C12 1.392931
C9 C11 1.394020
C9 C10 1.478719
C10 C16 1.325864
C11 C13 1.385930
C12 C14 1.383076
C12 H19 1.082066
C13 C15 1.384387
C13 H20 1.081237
C14 C15 1.385647
C14 H21 1.081029
C16 H22 1.080546
C17 H25 1.086621
C17 H24 1.089862
C17 H23 1.089428
C18 H27 1.089831
C18 H28 1.090398
C18 H26 1.086775

Solvation input

CPCM Dielectric -0.02331698Eh

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 -2410.15202174 Eh
Nuclear Repulsion 1988.82793151 Eh
Electronic Energy -4398.97995325 Eh
One Electron Energy -7277.61416082 Eh
Two Electron Energy 2878.63420757 Eh
Potential Energy -4814.63886716 Eh
Kinetic Energy 2404.48684542 Eh
Virial Ratio 2.00235609
Dispersion correction -0.017075007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.10691 10.31406 0.20715
y 9.30958 -8.97524 0.33435
z 8.41749 -8.39629 0.02120
μ [Debye] 1.00118

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15202174 Eh
Final Single Point Energy -2410.16909675
CPCM Dielectric -0.02331698 Eh
Nuclear Repulsion 1988.82793151 Eh
Dispersion correction -0.017075007 Eh

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