GENERAL INFO

Title: Trichlorfon_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389942
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 1.763258
Cl2 C10 1.778422
Cl3 C10 1.764888
P4 O8 1.482756
P4 C9 1.854067
P4 O5 1.598242
P4 O6 1.590501
O5 C11 1.432218
O6 C12 1.435024
O7 C9 1.395286
O7 H14 0.964022
C9 H13 1.096401
C9 C10 1.534106
C11 H16 1.087577
C11 H17 1.089026
C11 H15 1.087908
C12 H19 1.089827
C12 H18 1.089174
C12 H20 1.086463

Solvation input

CPCM Dielectric -0.03492438Eh

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 -2180.27270859 Eh
Nuclear Repulsion 1342.45138678 Eh
Electronic Energy -3522.72409536 Eh
One Electron Energy -5681.55213436 Eh
Two Electron Energy 2158.82803900 Eh
Potential Energy -4355.92083385 Eh
Kinetic Energy 2175.64812527 Eh
Virial Ratio 2.00212561
Dispersion correction -0.009308501 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.37802 22.29696 -1.08106
y 3.73794 -3.08971 0.64823
z 3.09943 -0.99563 2.10380
μ [Debye] 6.23380

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27270859 Eh
Final Single Point Energy -2180.28201709
CPCM Dielectric -0.03492438 Eh
Nuclear Repulsion 1342.45138678 Eh
Dispersion correction -0.009308501 Eh

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