GENERAL INFO

Title: Dimethylvinphos_E_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384970
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 1.723521
Cl2 C15 1.727052
Cl3 C16 1.715993
P4 O7 1.579022
P4 O5 1.616812
P4 O8 1.471957
P4 O6 1.588303
O5 C10 1.378108
O6 C17 1.432240
O7 C18 1.433638
C9 C11 1.392599
C9 C10 1.473795
C9 C12 1.393608
C10 C16 1.326525
C11 C13 1.387375
C12 C14 1.381347
C12 H19 1.082625
C13 H20 1.081282
C13 C15 1.383399
C14 C15 1.386480
C14 H21 1.081091
C16 H22 1.082328
C17 H23 1.086916
C17 H24 1.090698
C17 H25 1.089831
C18 H27 1.086659
C18 H26 1.090341
C18 H28 1.089139

Solvation input

CPCM Dielectric -0.02678953Eh

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 -2410.15086876 Eh
Nuclear Repulsion 2015.34816957 Eh
Electronic Energy -4425.49903834 Eh
One Electron Energy -7330.29002806 Eh
Two Electron Energy 2904.79098972 Eh
Potential Energy -4814.64908172 Eh
Kinetic Energy 2404.49821296 Eh
Virial Ratio 2.00235087
Dispersion correction -0.017485741 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.22122 13.28802 1.06681
y -14.76674 13.52790 -1.23884
z -0.03294 0.37546 0.34252
μ [Debye] 4.24573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15086876 Eh
Final Single Point Energy -2410.16835451
CPCM Dielectric -0.02678953 Eh
Nuclear Repulsion 2015.34816957 Eh
Dispersion correction -0.017485741 Eh

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