GENERAL INFO

Title: Trichlorfon_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389925
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 1.774301
Cl2 C10 1.769298
Cl3 C10 1.764712
P4 C9 1.863071
P4 O8 1.482645
P4 O6 1.586350
P4 O5 1.590111
O5 C11 1.434445
O6 C12 1.433826
O7 C9 1.394825
O7 H14 0.966505
C9 H13 1.094398
C9 C10 1.537175
C11 H17 1.086798
C11 H15 1.089497
C11 H16 1.089666
C12 H19 1.087457
C12 H18 1.088175
C12 H20 1.087808

Solvation input

CPCM Dielectric -0.03088172Eh

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 -2180.27138541 Eh
Nuclear Repulsion 1359.35325064 Eh
Electronic Energy -3539.62463606 Eh
One Electron Energy -5714.04202346 Eh
Two Electron Energy 2174.41738741 Eh
Potential Energy -4355.90594495 Eh
Kinetic Energy 2175.63455954 Eh
Virial Ratio 2.00213125
Dispersion correction -0.010315851 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.16556 17.64205 -0.52351
y 0.86909 -1.74904 -0.87995
z 1.88436 -0.06722 1.81714
μ [Debye] 5.30157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27138541 Eh
Final Single Point Energy -2180.28170126
CPCM Dielectric -0.03088172 Eh
Nuclear Repulsion 1359.35325064 Eh
Dispersion correction -0.010315851 Eh

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