GENERAL INFO

Title: Trichlorfon_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389932
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 1.769447
Cl2 C10 1.775280
Cl3 C10 1.761050
P4 C9 1.865657
P4 O8 1.479068
P4 O5 1.591095
P4 O6 1.591271
O5 C11 1.431468
O6 C12 1.433110
O7 H14 0.964362
O7 C9 1.395339
C9 C10 1.535373
C9 H13 1.096865
C11 H17 1.088034
C11 H16 1.088736
C11 H15 1.087479
C12 H18 1.088978
C12 H19 1.086465
C12 H20 1.088592

Solvation input

CPCM Dielectric -0.03886222Eh

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 -2180.27081916 Eh
Nuclear Repulsion 1350.94927499 Eh
Electronic Energy -3531.22009415 Eh
One Electron Energy -5698.20366126 Eh
Two Electron Energy 2166.98356711 Eh
Potential Energy -4355.91132631 Eh
Kinetic Energy 2175.64050714 Eh
Virial Ratio 2.00212825
Dispersion correction -0.009872244 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.82128 20.35012 -0.47115
y 2.64575 -1.78508 0.86067
z 8.54203 -5.92668 2.61534
μ [Debye] 7.10011

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27081916 Eh
Final Single Point Energy -2180.28069141
CPCM Dielectric -0.03886222 Eh
Nuclear Repulsion 1350.94927499 Eh
Dispersion correction -0.009872244 Eh

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