GENERAL INFO

Title: Trichlorfon_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389966
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 1.762115
Cl2 C10 1.780743
Cl3 C10 1.765277
P4 O8 1.479810
P4 C9 1.853996
P4 O5 1.599200
P4 O6 1.591388
O5 C11 1.430118
O6 C12 1.432697
O7 C9 1.391951
O7 H14 0.963393
C9 H13 1.096818
C9 C10 1.534862
C11 H16 1.088504
C11 H17 1.089747
C11 H15 1.088645
C12 H19 1.090589
C12 H18 1.089803
C12 H20 1.087265

Solvation input

CPCM Dielectric -0.02840306Eh

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 -2180.27791093 Eh
Nuclear Repulsion 1342.76181603 Eh
Electronic Energy -3523.03972696 Eh
One Electron Energy -5682.04962733 Eh
Two Electron Energy 2159.00990037 Eh
Potential Energy -4355.93353093 Eh
Kinetic Energy 2175.65561999 Eh
Virial Ratio 2.00212455
Dispersion correction -0.009341030 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.24825 22.22697 -1.02128
y 3.87545 -3.22169 0.65376
z 3.01935 -1.06971 1.94964
μ [Debye] 5.83591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27791093 Eh
Final Single Point Energy -2180.28725196
CPCM Dielectric -0.02840306 Eh
Nuclear Repulsion 1342.76181603 Eh
Dispersion correction -0.009341030 Eh

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