GENERAL INFO

Title: Trichlorfon_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389938
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 1.769201
Cl2 C10 1.771105
Cl3 C10 1.766845
P4 O6 1.590745
P4 C9 1.858606
P4 O8 1.484066
P4 O5 1.593111
O5 C11 1.433279
O6 C12 1.435229
O7 H14 0.966369
O7 C9 1.395231
C9 C10 1.537615
C9 H13 1.094046
C11 H16 1.085438
C11 H15 1.088172
C11 H17 1.087667
C12 H19 1.089191
C12 H20 1.086348
C12 H18 1.089599

Solvation input

CPCM Dielectric -0.03021390Eh

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 -2180.27214165 Eh
Nuclear Repulsion 1354.69450808 Eh
Electronic Energy -3534.96664972 Eh
One Electron Energy -5704.92384490 Eh
Two Electron Energy 2169.95719518 Eh
Potential Energy -4355.92215631 Eh
Kinetic Energy 2175.65001466 Eh
Virial Ratio 2.00212448
Dispersion correction -0.009827371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.04821 19.14205 -0.90616
y -3.24067 2.51418 -0.72649
z -4.78916 6.16016 1.37100
μ [Debye] 4.56715

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27214165 Eh
Final Single Point Energy -2180.28196902
CPCM Dielectric -0.0302139 Eh
Nuclear Repulsion 1354.69450808 Eh
Dispersion correction -0.009827371 Eh

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