GENERAL INFO

Title: Trichlorfon_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389960
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 1.760306
Cl2 C10 1.780633
Cl3 C10 1.766899
P4 O8 1.476259
P4 O5 1.596254
P4 O6 1.588963
P4 C9 1.860533
O5 C11 1.430837
O6 C12 1.429541
O7 C9 1.392199
O7 H14 0.963727
C9 H13 1.097643
C9 C10 1.534400
C11 H17 1.087860
C11 H16 1.088951
C11 H15 1.088207
C12 H19 1.089636
C12 H18 1.087181
C12 H20 1.090240

Solvation input

CPCM Dielectric -0.03439730Eh

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 -2180.27633744 Eh
Nuclear Repulsion 1349.49508885 Eh
Electronic Energy -3529.77142629 Eh
One Electron Energy -5695.06709093 Eh
Two Electron Energy 2165.29566464 Eh
Potential Energy -4355.92359358 Eh
Kinetic Energy 2175.64725614 Eh
Virial Ratio 2.00212768
Dispersion correction -0.009884553 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.64198 19.96568 -0.67630
y 6.67154 -5.78143 0.89011
z 7.58328 -4.40724 3.17604
μ [Debye] 8.55833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27633744 Eh
Final Single Point Energy -2180.28622199
CPCM Dielectric -0.0343973 Eh
Nuclear Repulsion 1349.49508885 Eh
Dispersion correction -0.009884553 Eh

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