GENERAL INFO

Title: Trichlorfon_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389921
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 1.765054
Cl2 C10 1.770654
Cl3 C10 1.772443
P4 O8 1.481440
P4 C9 1.858763
P4 O5 1.594170
P4 O6 1.583102
O5 C11 1.433665
O6 C12 1.435473
O7 C9 1.397283
O7 H14 0.966929
C9 C10 1.536100
C9 H13 1.094322
C11 H15 1.086915
C11 H16 1.089227
C11 H17 1.088363
C12 H19 1.089340
C12 H18 1.088562
C12 H20 1.086398

Solvation input

CPCM Dielectric -0.03200270Eh

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 -2180.27288240 Eh
Nuclear Repulsion 1349.59506682 Eh
Electronic Energy -3529.86794922 Eh
One Electron Energy -5694.77530961 Eh
Two Electron Energy 2164.90736038 Eh
Potential Energy -4355.90813952 Eh
Kinetic Energy 2175.63525712 Eh
Virial Ratio 2.00213162
Dispersion correction -0.010092579 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.56644 20.48821 -1.07823
y 4.54547 -4.67039 -0.12491
z 5.42979 -3.37069 2.05910
μ [Debye] 5.91648

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.2728824 Eh
Final Single Point Energy -2180.28297498
CPCM Dielectric -0.0320027 Eh
Nuclear Repulsion 1349.59506682 Eh
Dispersion correction -0.010092579 Eh

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