GENERAL INFO

Title: Dimethylvinphos_E_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384971
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 1.725321
Cl2 C15 1.727184
Cl3 C16 1.715251
P4 O5 1.616119
P4 O8 1.472276
P4 O6 1.589059
P4 O7 1.579103
O5 C10 1.378485
O6 C17 1.433086
O7 C18 1.433004
C9 C12 1.393182
C9 C11 1.392706
C9 C10 1.474076
C10 C16 1.326192
C11 C13 1.386645
C12 C14 1.382371
C12 H19 1.082386
C13 H20 1.081304
C13 C15 1.384297
C14 C15 1.385945
C14 H21 1.081146
C16 H22 1.082379
C17 H23 1.090464
C17 H24 1.089692
C17 H25 1.086990
C18 H28 1.086630
C18 H26 1.088966
C18 H27 1.090273

Solvation input

CPCM Dielectric -0.02643507Eh

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 -2410.15187366 Eh
Nuclear Repulsion 2008.58313549 Eh
Electronic Energy -4418.73500915 Eh
One Electron Energy -7316.74895668 Eh
Two Electron Energy 2898.01394753 Eh
Potential Energy -4814.63896650 Eh
Kinetic Energy 2404.48709284 Eh
Virial Ratio 2.00235592
Dispersion correction -0.017385411 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.79837 12.72352 0.92516
y -13.79839 13.17522 -0.62317
z 1.37203 -0.43687 0.93516
μ [Debye] 3.69985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15187366 Eh
Final Single Point Energy -2410.16925907
CPCM Dielectric -0.02643507 Eh
Nuclear Repulsion 2008.58313549 Eh
Dispersion correction -0.017385411 Eh

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