GENERAL INFO

Title: Trichlorfon_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389936
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 1.762281
Cl2 C10 1.778480
Cl3 C10 1.766570
P4 O8 1.479636
P4 O5 1.594335
P4 O6 1.588344
P4 C9 1.858600
O5 C11 1.432871
O6 C12 1.432783
O7 C9 1.396392
O7 H14 0.964424
C9 H13 1.097332
C9 C10 1.533583
C11 H17 1.087788
C11 H16 1.089055
C11 H15 1.087753
C12 H18 1.086651
C12 H19 1.089116
C12 H20 1.089843

Solvation input

CPCM Dielectric -0.04336416Eh

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 -2180.27212497 Eh
Nuclear Repulsion 1348.92525706 Eh
Electronic Energy -3529.19738203 Eh
One Electron Energy -5694.03424917 Eh
Two Electron Energy 2164.83686714 Eh
Potential Energy -4355.90656210 Eh
Kinetic Energy 2175.63443713 Eh
Virial Ratio 2.00213165
Dispersion correction -0.009873795 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.71514 19.99109 -0.72405
y 6.72065 -5.79477 0.92588
z 7.60581 -4.19422 3.41159
μ [Debye] 9.17178

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27212497 Eh
Final Single Point Energy -2180.28199877
CPCM Dielectric -0.04336416 Eh
Nuclear Repulsion 1348.92525706 Eh
Dispersion correction -0.009873795 Eh

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