GENERAL INFO

Title: Dimethylvinphos_E_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384985
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 1.727269
Cl2 C15 1.727151
Cl3 C16 1.717393
P4 O5 1.614235
P4 O6 1.583090
P4 O8 1.472188
P4 O7 1.589406
O5 C10 1.377462
O6 C17 1.435186
O7 C18 1.433842
C9 C10 1.473868
C9 C12 1.390933
C9 C11 1.392145
C10 C16 1.326461
C11 C13 1.384327
C12 C14 1.383930
C12 H19 1.082028
C13 C15 1.385974
C13 H20 1.081354
C14 H21 1.081138
C14 C15 1.385340
C16 H22 1.082279
C17 H25 1.090362
C17 H24 1.086787
C17 H23 1.089366
C18 H26 1.090551
C18 H28 1.089931
C18 H27 1.087353

Solvation input

CPCM Dielectric -0.02554023Eh

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 -2410.15256580 Eh
Nuclear Repulsion 1995.63508564 Eh
Electronic Energy -4405.78765144 Eh
One Electron Energy -7290.90806453 Eh
Two Electron Energy 2885.12041309 Eh
Potential Energy -4814.63268090 Eh
Kinetic Energy 2404.48011510 Eh
Virial Ratio 2.00235912
Dispersion correction -0.017163452 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.54162 15.28869 0.74707
y -8.46277 7.81519 -0.64758
z -10.18837 8.51341 -1.67496
μ [Debye] 4.94377

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1525658 Eh
Final Single Point Energy -2410.16972925
CPCM Dielectric -0.02554023 Eh
Nuclear Repulsion 1995.63508564 Eh
Dispersion correction -0.017163452 Eh

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