GENERAL INFO

Title: Trichlorfon_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389937
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 1.778626
Cl2 C10 1.766921
Cl3 C10 1.763065
P4 O8 1.479456
P4 C9 1.854323
P4 O5 1.595062
P4 O6 1.591473
O5 C11 1.432921
O6 C12 1.431562
O7 C9 1.395735
O7 H14 0.964303
C9 H13 1.097194
C9 C10 1.535166
C11 H15 1.090391
C11 H17 1.086797
C11 H16 1.089419
C12 H19 1.087130
C12 H18 1.088932
C12 H20 1.088752

Solvation input

CPCM Dielectric -0.04420116Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2180.27223451 Eh
Nuclear Repulsion 1349.21226573 Eh
Electronic Energy -3529.48450024 Eh
One Electron Energy -5694.64412100 Eh
Two Electron Energy 2165.15962075 Eh
Potential Energy -4355.91469150 Eh
Kinetic Energy 2175.64245699 Eh
Virial Ratio 2.00212800
Dispersion correction -0.009760609 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.76598 20.18589 -0.58008
y 3.73052 -2.27734 1.45318
z 8.18852 -5.13880 3.04972
μ [Debye] 8.71248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27223451 Eh
Final Single Point Energy -2180.28199512
CPCM Dielectric -0.04420116 Eh
Nuclear Repulsion 1349.21226573 Eh
Dispersion correction -0.009760609 Eh

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