GENERAL INFO

Title: Trichlorfon_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389961
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 1.781035
Cl2 C10 1.767328
Cl3 C10 1.760739
P4 O8 1.477065
P4 C9 1.857692
P4 O5 1.594977
P4 O6 1.594502
O5 C11 1.430068
O6 C12 1.430112
O7 C9 1.389672
O7 H14 0.964153
C9 H13 1.097791
C9 C10 1.536983
C11 H15 1.090310
C11 H17 1.087687
C11 H16 1.090316
C12 H19 1.087449
C12 H18 1.089286
C12 H20 1.088818

Solvation input

CPCM Dielectric -0.03437528Eh

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 -2180.27632731 Eh
Nuclear Repulsion 1349.92326318 Eh
Electronic Energy -3530.19959049 Eh
One Electron Energy -5695.97060663 Eh
Two Electron Energy 2165.77101614 Eh
Potential Energy -4355.92398014 Eh
Kinetic Energy 2175.64765283 Eh
Virial Ratio 2.00212749
Dispersion correction -0.009742270 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.72511 20.19576 -0.52935
y 3.65399 -2.27844 1.37556
z 8.31727 -5.51433 2.80294
μ [Debye] 8.04945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27632731 Eh
Final Single Point Energy -2180.28606958
CPCM Dielectric -0.03437528 Eh
Nuclear Repulsion 1349.92326318 Eh
Dispersion correction -0.009742270 Eh

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