GENERAL INFO

Title: Dimethylvinphos_Z_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384868
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 1.727735
Cl2 C15 1.727014
Cl3 C16 1.717976
P4 O6 1.576664
P4 O8 1.470951
P4 O5 1.628142
P4 O7 1.582715
O5 C10 1.366934
O6 C17 1.432704
O7 C18 1.435606
C9 C11 1.391704
C9 C12 1.393159
C9 C10 1.477074
C10 C16 1.325907
C11 C13 1.387306
C12 H19 1.082389
C12 C14 1.381203
C13 C15 1.383686
C13 H20 1.081234
C14 H21 1.081092
C14 C15 1.386671
C16 H22 1.080771
C17 H25 1.089804
C17 H23 1.086922
C17 H24 1.089169
C18 H26 1.090021
C18 H28 1.089853
C18 H27 1.086678

Solvation input

CPCM Dielectric -0.02590160Eh

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 -2410.15310488 Eh
Nuclear Repulsion 1972.13127254 Eh
Electronic Energy -4382.28437742 Eh
One Electron Energy -7244.67229717 Eh
Two Electron Energy 2862.38791974 Eh
Potential Energy -4814.63501619 Eh
Kinetic Energy 2404.48191130 Eh
Virial Ratio 2.00235859
Dispersion correction -0.016320164 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.23199 15.06732 -1.16467
y -0.26180 -0.96102 -1.22281
z 7.48040 -7.83921 -0.35881
μ [Debye] 4.38817

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15310488 Eh
Final Single Point Energy -2410.16942505
CPCM Dielectric -0.0259016 Eh
Nuclear Repulsion 1972.13127254 Eh
Dispersion correction -0.016320164 Eh

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