GENERAL INFO

Title: Trichlorfon_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389954
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 1.765133
Cl2 C10 1.782516
Cl3 C10 1.762684
P4 C9 1.858502
P4 O6 1.596413
P4 O5 1.592279
P4 O8 1.480218
O5 C11 1.433220
O6 C12 1.430989
O7 C9 1.388951
O7 H14 0.963342
C9 H13 1.097410
C9 C10 1.537843
C11 H16 1.087058
C11 H15 1.090726
C11 H17 1.090000
C12 H20 1.086815
C12 H19 1.088483
C12 H18 1.088870

Solvation input

CPCM Dielectric -0.02845292Eh

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 -2180.27612179 Eh
Nuclear Repulsion 1353.20504368 Eh
Electronic Energy -3533.48116546 Eh
One Electron Energy -5702.55009450 Eh
Two Electron Energy 2169.06892903 Eh
Potential Energy -4355.93449241 Eh
Kinetic Energy 2175.65837062 Eh
Virial Ratio 2.00212246
Dispersion correction -0.009657651 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.72904 19.48493 -0.24411
y 0.70339 -0.77064 -0.06725
z -4.74634 5.59769 0.85135
μ [Debye] 2.25764

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27612179 Eh
Final Single Point Energy -2180.28577944
CPCM Dielectric -0.02845292 Eh
Nuclear Repulsion 1353.20504368 Eh
Dispersion correction -0.009657651 Eh

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