GENERAL INFO

Title: Trichlorfon_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389971
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 1.777294
Cl2 C10 1.770107
Cl3 C10 1.760941
P4 C9 1.859750
P4 O8 1.479472
P4 O5 1.600620
P4 O6 1.594756
O5 C11 1.431459
O6 C12 1.433291
O7 H14 0.965922
O7 C9 1.386592
C9 C10 1.537138
C9 H13 1.094777
C11 H15 1.088050
C11 H17 1.088864
C11 H16 1.089131
C12 H18 1.087030
C12 H19 1.090380
C12 H20 1.090472

Solvation input

CPCM Dielectric -0.02418375Eh

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 -2180.27849052 Eh
Nuclear Repulsion 1347.03582043 Eh
Electronic Energy -3527.31431095 Eh
One Electron Energy -5689.90227790 Eh
Two Electron Energy 2162.58796695 Eh
Potential Energy -4355.92027769 Eh
Kinetic Energy 2175.64178717 Eh
Virial Ratio 2.00213119
Dispersion correction -0.009609421 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.30786 22.70497 -1.60289
y -0.50067 1.39922 0.89855
z 2.66648 -2.28123 0.38525
μ [Debye] 4.77227

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27849052 Eh
Final Single Point Energy -2180.28809994
CPCM Dielectric -0.02418375 Eh
Nuclear Repulsion 1347.03582043 Eh
Dispersion correction -0.009609421 Eh

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