GENERAL INFO

Title: Dimethylvinphos_E_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384983
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 1.723942
Cl2 C15 1.726762
Cl3 C16 1.717304
P4 O5 1.621441
P4 O6 1.581363
P4 O8 1.474664
P4 O7 1.584542
O5 C10 1.373633
O6 C17 1.435404
O7 C18 1.434728
C9 C10 1.475026
C9 C12 1.393186
C9 C11 1.392991
C10 C16 1.327032
C11 C13 1.386396
C12 C14 1.381771
C12 H19 1.082217
C13 H20 1.081305
C13 C15 1.384387
C14 C15 1.385966
C14 H21 1.080998
C16 H22 1.082282
C17 H24 1.089901
C17 H25 1.086348
C17 H23 1.089655
C18 H27 1.089893
C18 H26 1.087042
C18 H28 1.090401

Solvation input

CPCM Dielectric -0.02325971Eh

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 -2410.14997155 Eh
Nuclear Repulsion 1999.43660064 Eh
Electronic Energy -4409.58657218 Eh
One Electron Energy -7299.22363556 Eh
Two Electron Energy 2889.63706338 Eh
Potential Energy -4814.63234028 Eh
Kinetic Energy 2404.48236874 Eh
Virial Ratio 2.00235710
Dispersion correction -0.016856037 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.95291 15.97982 -0.97308
y -13.14770 12.89912 -0.24858
z -3.39576 3.24583 -0.14993
μ [Debye] 2.58110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14997155 Eh
Final Single Point Energy -2410.16682758
CPCM Dielectric -0.02325971 Eh
Nuclear Repulsion 1999.43660064 Eh
Dispersion correction -0.016856037 Eh

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