GENERAL INFO

Title: Trichlorfon_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389946
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 1.775714
Cl2 C10 1.768979
Cl3 C10 1.761519
P4 C9 1.858539
P4 O8 1.482466
P4 O5 1.597956
P4 O6 1.593834
O5 C11 1.433182
O6 C12 1.435948
O7 H14 0.966207
O7 C9 1.392420
C9 C10 1.536482
C9 H13 1.094466
C11 H15 1.086540
C11 H17 1.087807
C11 H16 1.087294
C12 H18 1.086186
C12 H19 1.089688
C12 H20 1.089497

Solvation input

CPCM Dielectric -0.02990854Eh

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 -2180.27355329 Eh
Nuclear Repulsion 1347.21443396 Eh
Electronic Energy -3527.48798725 Eh
One Electron Energy -5690.31414795 Eh
Two Electron Energy 2162.82616070 Eh
Potential Energy -4355.91097594 Eh
Kinetic Energy 2175.63742265 Eh
Virial Ratio 2.00213093
Dispersion correction -0.009627844 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.22191 22.59426 -1.62766
y -0.55653 1.57016 1.01362
z 2.69514 -2.27222 0.42292
μ [Debye] 4.99097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27355329 Eh
Final Single Point Energy -2180.28318114
CPCM Dielectric -0.02990854 Eh
Nuclear Repulsion 1347.21443396 Eh
Dispersion correction -0.009627844 Eh

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