GENERAL INFO

Title: Dimethylvinphos_E_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384959
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 1.725652
Cl2 C15 1.727203
Cl3 C16 1.715871
P4 O7 1.584782
P4 O5 1.616599
P4 O6 1.583702
P4 O8 1.475042
O5 C10 1.380083
O6 C17 1.434984
O7 C18 1.435984
C9 C11 1.392987
C9 C10 1.475390
C9 C12 1.392882
C10 C16 1.326618
C11 C13 1.386400
C12 C14 1.382669
C12 H19 1.082210
C13 H20 1.081391
C13 C15 1.384336
C14 C15 1.385694
C14 H21 1.081136
C16 H22 1.082105
C17 H24 1.089524
C17 H23 1.090345
C17 H25 1.086651
C18 H26 1.086594
C18 H28 1.089532
C18 H27 1.090140

Solvation input

CPCM Dielectric -0.02189277Eh

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 -2410.15248680 Eh
Nuclear Repulsion 1928.45041692 Eh
Electronic Energy -4338.60290371 Eh
One Electron Energy -7157.12988385 Eh
Two Electron Energy 2818.52698014 Eh
Potential Energy -4814.63075278 Eh
Kinetic Energy 2404.47826599 Eh
Virial Ratio 2.00235986
Dispersion correction -0.014625949 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.55952 22.22408 -1.33544
y -11.71476 11.33212 -0.38264
z 9.46139 -8.48105 0.98035
μ [Debye] 4.32173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1524868 Eh
Final Single Point Energy -2410.16711275
CPCM Dielectric -0.02189277 Eh
Nuclear Repulsion 1928.45041692 Eh
Dispersion correction -0.014625949 Eh

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