GENERAL INFO

Title: Trichlorfon_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389969
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H8Cl3O4P
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 C10 1.769504
Cl2 C10 1.774526
Cl3 C10 1.766025
P4 C9 1.870976
P4 O6 1.596647
P4 O5 1.585300
P4 O8 1.479634
O5 C11 1.429541
O6 C12 1.430085
O7 C9 1.385967
O7 H14 0.964999
C9 H13 1.095350
C9 C10 1.539450
C11 H16 1.088028
C11 H17 1.089158
C11 H15 1.089018
C12 H18 1.090106
C12 H20 1.087597
C12 H19 1.089993

Solvation input

CPCM Dielectric -0.02357130Eh

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 -2180.27572688 Eh
Nuclear Repulsion 1352.50212200 Eh
Electronic Energy -3532.77784888 Eh
One Electron Energy -5700.62268300 Eh
Two Electron Energy 2167.84483412 Eh
Potential Energy -4355.92738445 Eh
Kinetic Energy 2175.65165757 Eh
Virial Ratio 2.00212537
Dispersion correction -0.009904730 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.69258 18.86163 -0.83094
y -4.99301 5.65494 0.66193
z 4.45110 -3.73639 0.71471
μ [Debye] 3.25453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27572688 Eh
Final Single Point Energy -2180.28563161
CPCM Dielectric -0.0235713 Eh
Nuclear Repulsion 1352.502122 Eh
Dispersion correction -0.009904730 Eh

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