GENERAL INFO

Title: Trichlorfon_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389968
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 1.774601
Cl2 C10 1.766619
Cl3 C10 1.769619
P4 O5 1.586567
P4 C9 1.872435
P4 O8 1.479910
P4 O6 1.598027
O5 C11 1.431556
O6 C12 1.432997
O7 H14 0.965394
O7 C9 1.386236
C9 H13 1.095238
C9 C10 1.538222
C11 H16 1.089607
C11 H17 1.089496
C11 H15 1.087714
C12 H19 1.087950
C12 H20 1.090518
C12 H18 1.090262

Solvation input

CPCM Dielectric -0.02367734Eh

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 -2180.27603939 Eh
Nuclear Repulsion 1352.75018458 Eh
Electronic Energy -3533.02622397 Eh
One Electron Energy -5701.10969264 Eh
Two Electron Energy 2168.08346867 Eh
Potential Energy -4355.91863067 Eh
Kinetic Energy 2175.64259128 Eh
Virial Ratio 2.00212969
Dispersion correction -0.009933077 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.48307 18.91084 -0.57223
y -6.61422 6.23758 -0.37665
z 0.86433 0.12736 0.99169
μ [Debye] 3.06363

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27603939 Eh
Final Single Point Energy -2180.28597247
CPCM Dielectric -0.02367734 Eh
Nuclear Repulsion 1352.75018458 Eh
Dispersion correction -0.009933077 Eh

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