GENERAL INFO

Title: Dimethylvinphos_E_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384979
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 1.723726
Cl2 C15 1.727120
Cl3 C16 1.715074
P4 O7 1.587126
P4 O6 1.584419
P4 O8 1.472332
P4 O5 1.615869
O5 C10 1.378137
O6 C17 1.434658
O7 C18 1.435162
C9 C11 1.393540
C9 C10 1.473456
C9 C12 1.393603
C10 C16 1.327385
C11 C13 1.386506
C12 C14 1.381832
C12 H19 1.082253
C13 H20 1.081220
C13 C15 1.383840
C14 C15 1.385989
C14 H21 1.080938
C16 H22 1.082336
C17 H25 1.090065
C17 H24 1.090120
C17 H23 1.086787
C18 H27 1.086501
C18 H28 1.089748
C18 H26 1.090065

Solvation input

CPCM Dielectric -0.02454176Eh

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 -2410.15026894 Eh
Nuclear Repulsion 2008.83261911 Eh
Electronic Energy -4418.98288805 Eh
One Electron Energy -7317.43145324 Eh
Two Electron Energy 2898.44856519 Eh
Potential Energy -4814.64079874 Eh
Kinetic Energy 2404.49052980 Eh
Virial Ratio 2.00235382
Dispersion correction -0.016937939 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.99558 14.60701 0.61143
y -12.98962 12.31689 -0.67272
z 2.33679 -1.52693 0.80986
μ [Debye] 3.09461

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15026894 Eh
Final Single Point Energy -2410.16720688
CPCM Dielectric -0.02454176 Eh
Nuclear Repulsion 2008.83261911 Eh
Dispersion correction -0.016937939 Eh

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