GENERAL INFO

Title: Trichlorfon_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389972
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 1.766362
Cl2 C10 1.770116
Cl3 C10 1.772289
P4 C9 1.860604
P4 O8 1.480487
P4 O6 1.597082
P4 O5 1.595145
O5 C11 1.433171
O6 C12 1.430521
O7 C9 1.386629
O7 H14 0.965731
C9 C10 1.538825
C9 H13 1.094957
C11 H16 1.090647
C11 H17 1.090048
C11 H15 1.086917
C12 H18 1.087089
C12 H19 1.088832
C12 H20 1.089198

Solvation input

CPCM Dielectric -0.02495326Eh

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 -2180.27712009 Eh
Nuclear Repulsion 1344.12843945 Eh
Electronic Energy -3524.40555954 Eh
One Electron Energy -5684.20298655 Eh
Two Electron Energy 2159.79742701 Eh
Potential Energy -4355.92629669 Eh
Kinetic Energy 2175.64917660 Eh
Virial Ratio 2.00212716
Dispersion correction -0.009462652 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.17034 22.59798 -1.57236
y 2.82733 -3.17664 -0.34931
z -0.36219 0.76786 0.40567
μ [Debye] 4.22191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27712009 Eh
Final Single Point Energy -2180.28658274
CPCM Dielectric -0.02495326 Eh
Nuclear Repulsion 1344.12843945 Eh
Dispersion correction -0.009462652 Eh

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