GENERAL INFO

Title: Trichlorfon_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389962
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 1.769066
Cl2 C10 1.771963
Cl3 C10 1.766355
P4 C9 1.857388
P4 O6 1.594013
P4 O8 1.482119
P4 O5 1.592661
O5 C11 1.430362
O6 C12 1.432151
O7 C9 1.388485
O7 H14 0.966047
C9 C10 1.538172
C9 H13 1.094527
C11 H15 1.089231
C11 H17 1.088868
C11 H16 1.087954
C12 H19 1.090338
C12 H20 1.087208
C12 H18 1.090264

Solvation input

CPCM Dielectric -0.02414804Eh

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 -2180.27661124 Eh
Nuclear Repulsion 1352.45885196 Eh
Electronic Energy -3532.73546319 Eh
One Electron Energy -5700.45452087 Eh
Two Electron Energy 2167.71905767 Eh
Potential Energy -4355.92779784 Eh
Kinetic Energy 2175.65118660 Eh
Virial Ratio 2.00212600
Dispersion correction -0.009687562 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.53154 19.58053 -0.95101
y -3.59040 2.93200 -0.65840
z -4.50698 5.74771 1.24072
μ [Debye] 4.31156

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27661124 Eh
Final Single Point Energy -2180.2862988
CPCM Dielectric -0.02414804 Eh
Nuclear Repulsion 1352.45885196 Eh
Dispersion correction -0.009687562 Eh

Report data Creative Commons License
This HTML file Creative Commons License