GENERAL INFO

Title: Trichlorfon_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389945
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 1.763615
Cl2 C10 1.772177
Cl3 C10 1.771259
P4 O8 1.481366
P4 C9 1.856583
P4 O5 1.589956
P4 O6 1.600122
O5 C11 1.436387
O6 C12 1.434333
O7 H14 0.966041
O7 C9 1.392985
C9 H13 1.095463
C9 C10 1.538031
C11 H16 1.089544
C11 H17 1.089276
C11 H15 1.086164
C12 H19 1.089619
C12 H18 1.090852
C12 H20 1.086813

Solvation input

CPCM Dielectric -0.03134828Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2180.27369628 Eh
Nuclear Repulsion 1343.27158092 Eh
Electronic Energy -3523.54527720 Eh
One Electron Energy -5682.51349870 Eh
Two Electron Energy 2158.96822150 Eh
Potential Energy -4355.90760472 Eh
Kinetic Energy 2175.63390844 Eh
Virial Ratio 2.00213261
Dispersion correction -0.009297922 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.37403 22.06746 -1.30657
y -1.04070 1.04653 0.00582
z 2.96092 -1.93863 1.02228
μ [Debye] 4.21679

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27369628 Eh
Final Single Point Energy -2180.2829942
CPCM Dielectric -0.03134828 Eh
Nuclear Repulsion 1343.27158092 Eh
Dispersion correction -0.009297922 Eh

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