GENERAL INFO

Title: Trichlorfon_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389964
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 1.772698
Cl2 C10 1.772197
Cl3 C10 1.764257
P4 C9 1.869238
P4 O6 1.591846
P4 O8 1.480781
P4 O5 1.596339
O5 C11 1.430375
O6 C12 1.432586
O7 C9 1.383789
O7 H14 0.965016
C9 H13 1.095752
C9 C10 1.538561
C11 H15 1.088884
C11 H17 1.088308
C11 H16 1.088720
C12 H20 1.090291
C12 H18 1.087323
C12 H19 1.090156

Solvation input

CPCM Dielectric -0.02424592Eh

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 -2180.27591696 Eh
Nuclear Repulsion 1351.41332398 Eh
Electronic Energy -3531.68924094 Eh
One Electron Energy -5698.46784244 Eh
Two Electron Energy 2166.77860150 Eh
Potential Energy -4355.92191542 Eh
Kinetic Energy 2175.64599845 Eh
Virial Ratio 2.00212807
Dispersion correction -0.009885536 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.93838 20.60960 -1.32877
y -3.47389 4.59289 1.11900
z 2.90832 -2.66745 0.24088
μ [Debye] 4.45781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27591696 Eh
Final Single Point Energy -2180.2858025
CPCM Dielectric -0.02424592 Eh
Nuclear Repulsion 1351.41332398 Eh
Dispersion correction -0.009885536 Eh

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