GENERAL INFO

Title: Trichlorfon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389973
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 1.769230
Cl2 C10 1.774329
Cl3 C10 1.766679
P4 O8 1.478203
P4 C9 1.864048
P4 O6 1.593570
P4 O5 1.594755
O5 C11 1.430282
O6 C12 1.431247
O7 C9 1.387792
O7 H14 0.965959
C9 H13 1.095177
C9 C10 1.538431
C11 H15 1.090325
C11 H17 1.090242
C11 H16 1.087634
C12 H20 1.089913
C12 H19 1.089444
C12 H18 1.088479

Solvation input

CPCM Dielectric -0.02645137Eh

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 -2180.27701499 Eh
Nuclear Repulsion 1348.45868443 Eh
Electronic Energy -3528.73569942 Eh
One Electron Energy -5692.63315361 Eh
Two Electron Energy 2163.89745419 Eh
Potential Energy -4355.90483387 Eh
Kinetic Energy 2175.62781888 Eh
Virial Ratio 2.00213694
Dispersion correction -0.009764941 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.01382 20.90704 -1.10679
y 1.76949 -1.71773 0.05176
z 5.78474 -4.03163 1.75311
μ [Debye] 5.27143

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27701499 Eh
Final Single Point Energy -2180.28677993
CPCM Dielectric -0.02645137 Eh
Nuclear Repulsion 1348.45868443 Eh
Dispersion correction -0.009764941 Eh

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