GENERAL INFO

Title: Dimethylvinphos_Z_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384878
Program: Orca 5.0.4 - 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 1.723623
Cl2 C15 1.727373
Cl3 C16 1.717516
P4 O7 1.578981
P4 O5 1.620385
P4 O8 1.471047
P4 O6 1.586623
O5 C10 1.367538
O6 C17 1.430966
O7 C18 1.432244
C9 C11 1.394204
C9 C12 1.390519
C9 C10 1.476988
C10 C16 1.326045
C11 C13 1.383406
C12 C14 1.384922
C12 H19 1.081821
C13 C15 1.386809
C13 H20 1.081395
C14 H21 1.081016
C14 C15 1.384115
C16 H22 1.080567
C17 H24 1.090594
C17 H23 1.089624
C17 H25 1.087428
C18 H28 1.089930
C18 H26 1.086985
C18 H27 1.089769

Solvation input

CPCM Dielectric -0.02538522Eh

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 -2410.15439670 Eh
Nuclear Repulsion 1997.47479759 Eh
Electronic Energy -4407.62919429 Eh
One Electron Energy -7294.85755787 Eh
Two Electron Energy 2887.22836358 Eh
Potential Energy -4814.65635203 Eh
Kinetic Energy 2404.50195534 Eh
Virial Ratio 2.00235077
Dispersion correction -0.017168364 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.37537 8.02798 0.65261
y 10.83624 -9.81974 1.01650
z 4.11464 -5.16787 -1.05323
μ [Debye] 4.07360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1543967 Eh
Final Single Point Energy -2410.17156506
CPCM Dielectric -0.02538522 Eh
Nuclear Repulsion 1997.47479759 Eh
Dispersion correction -0.017168364 Eh

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