GENERAL INFO

Title: Dimethylvinphos_E_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384972
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 1.724662
Cl2 C15 1.727579
Cl3 C16 1.716031
P4 O5 1.616699
P4 O8 1.472136
P4 O6 1.586741
P4 O7 1.581566
O5 C10 1.380158
O6 C17 1.432458
O7 C18 1.433451
C9 C12 1.391852
C9 C11 1.392373
C9 C10 1.474821
C10 C16 1.325402
C11 C13 1.385410
C12 C14 1.383291
C12 H19 1.082502
C13 H20 1.081309
C13 C15 1.385151
C14 C15 1.385144
C14 H21 1.081104
C16 H22 1.082481
C17 H24 1.089601
C17 H25 1.089054
C17 H23 1.086378
C18 H28 1.089262
C18 H27 1.086942
C18 H26 1.090190

Solvation input

CPCM Dielectric -0.02576990Eh

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 -2410.15179124 Eh
Nuclear Repulsion 2016.73453428 Eh
Electronic Energy -4426.88632552 Eh
One Electron Energy -7333.04479993 Eh
Two Electron Energy 2906.15847441 Eh
Potential Energy -4814.64900308 Eh
Kinetic Energy 2404.49721184 Eh
Virial Ratio 2.00235167
Dispersion correction -0.017789973 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.96637 12.58421 0.61784
y -12.27517 12.11195 -0.16322
z 1.67950 -0.63917 1.04033
μ [Debye] 3.10333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15179124 Eh
Final Single Point Energy -2410.16958121
CPCM Dielectric -0.0257699 Eh
Nuclear Repulsion 2016.73453428 Eh
Dispersion correction -0.017789973 Eh

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