GENERAL INFO

Title: Trichlorfon_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389959
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 1.772439
Cl2 C10 1.763774
Cl3 C10 1.772862
P4 C9 1.855073
P4 O6 1.582680
P4 O5 1.599584
P4 O8 1.483253
O5 C11 1.432737
O6 C12 1.435606
O7 C9 1.391021
O7 H14 0.967290
C9 H13 1.093511
C9 C10 1.538742
C11 H17 1.087377
C11 H16 1.089842
C11 H15 1.089847
C12 H18 1.086860
C12 H20 1.089897
C12 H19 1.089790

Solvation input

CPCM Dielectric -0.02161781Eh

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 -2180.27822810 Eh
Nuclear Repulsion 1344.45556038 Eh
Electronic Energy -3524.73378848 Eh
One Electron Energy -5684.79806615 Eh
Two Electron Energy 2160.06427767 Eh
Potential Energy -4355.92721379 Eh
Kinetic Energy 2175.64898569 Eh
Virial Ratio 2.00212775
Dispersion correction -0.009509397 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.03064 21.93415 -1.09649
y 2.77497 -2.58432 0.19064
z 2.56052 -1.54444 1.01608
μ [Debye] 3.83050

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.2782281 Eh
Final Single Point Energy -2180.2877375
CPCM Dielectric -0.02161781 Eh
Nuclear Repulsion 1344.45556038 Eh
Dispersion correction -0.009509397 Eh

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