GENERAL INFO

Title: Trichlorfon_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389953
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 1.764285
Cl2 C10 1.779734
Cl3 C10 1.764611
P4 C9 1.862836
P4 O6 1.591121
P4 O8 1.481093
P4 O5 1.595355
O5 C11 1.430503
O6 C12 1.432013
O7 H14 0.963969
O7 C9 1.386885
C9 H13 1.098168
C9 C10 1.538153
C11 H17 1.088960
C11 H16 1.088231
C11 H15 1.088715
C12 H18 1.090396
C12 H19 1.087357
C12 H20 1.090331

Solvation input

CPCM Dielectric -0.02735171Eh

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 -2180.27538146 Eh
Nuclear Repulsion 1351.62560733 Eh
Electronic Energy -3531.90098879 Eh
One Electron Energy -5699.53153782 Eh
Two Electron Energy 2167.63054903 Eh
Potential Energy -4355.92854888 Eh
Kinetic Energy 2175.65316742 Eh
Virial Ratio 2.00212452
Dispersion correction -0.009737536 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.27924 20.74933 -0.52991
y -4.05190 4.26370 0.21180
z 3.45752 -2.68539 0.77213
μ [Debye] 2.44046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27538146 Eh
Final Single Point Energy -2180.285119
CPCM Dielectric -0.02735171 Eh
Nuclear Repulsion 1351.62560733 Eh
Dispersion correction -0.009737536 Eh

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