GENERAL INFO

Title: Trichlorfon_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389952
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 1.766245
Cl2 C10 1.770451
Cl3 C10 1.772826
P4 O8 1.479232
P4 C9 1.859442
P4 O5 1.595700
P4 O6 1.583425
O5 C11 1.431418
O6 C12 1.432577
O7 C9 1.392533
O7 H14 0.966957
C9 C10 1.536506
C9 H13 1.094295
C11 H15 1.087593
C11 H16 1.089581
C11 H17 1.089155
C12 H19 1.089977
C12 H18 1.089250
C12 H20 1.087089

Solvation input

CPCM Dielectric -0.02548760Eh

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 -2180.27773485 Eh
Nuclear Repulsion 1349.40020322 Eh
Electronic Energy -3529.67793807 Eh
One Electron Energy -5694.36390572 Eh
Two Electron Energy 2164.68596766 Eh
Potential Energy -4355.91986409 Eh
Kinetic Energy 2175.64212925 Eh
Virial Ratio 2.00213068
Dispersion correction -0.010061350 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.76664 20.64046 -1.12617
y 4.52818 -4.66078 -0.13260
z 5.24772 -3.36432 1.88340
μ [Debye] 5.58794

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27773485 Eh
Final Single Point Energy -2180.2877962
CPCM Dielectric -0.0254876 Eh
Nuclear Repulsion 1349.40020322 Eh
Dispersion correction -0.010061350 Eh

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