GENERAL INFO

Title: Tetrachlorvinphos_CONF105_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390766
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
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 C12 1.723567
Cl2 C14 1.717807
Cl3 C16 1.716035
Cl4 C17 1.716329
P5 O9 1.474418
P5 O8 1.581024
P5 O7 1.583593
P5 O6 1.622727
O6 C11 1.367649
O7 C18 1.434902
O8 C19 1.433983
C10 C13 1.391863
C10 C11 1.476830
C10 C12 1.392978
C11 C17 1.325428
C12 C15 1.385689
C13 C14 1.381148
C13 H20 1.082097
C14 C16 1.392020
C15 H21 1.081124
C15 C16 1.382936
C17 H22 1.080857
C18 H24 1.086248
C18 H25 1.089626
C18 H23 1.088932
C19 H28 1.088584
C19 H26 1.085781
C19 H27 1.089242

Solvation input

CPCM Dielectric -0.02347194Eh

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 -2869.75969203 Eh
Nuclear Repulsion 2281.40867236 Eh
Electronic Energy -5151.16836439 Eh
One Electron Energy -8497.06280758 Eh
Two Electron Energy 3345.89444319 Eh
Potential Energy -5733.25167458 Eh
Kinetic Energy 2863.49198254 Eh
Virial Ratio 2.00218883
Dispersion correction -0.016935889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.65757 18.01147 -0.64610
y -8.50810 8.23653 -0.27157
z 7.22211 -7.59696 -0.37485
μ [Debye] 2.02021

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75969203 Eh
Final Single Point Energy -2869.77662792
CPCM Dielectric -0.02347194 Eh
Nuclear Repulsion 2281.40867236 Eh
Dispersion correction -0.016935889 Eh

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