GENERAL INFO

Title: Trichlorfon_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389941
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 1.764100
Cl2 C10 1.773488
Cl3 C10 1.767882
P4 O8 1.483075
P4 C9 1.856821
P4 O6 1.598388
P4 O5 1.594627
O5 C11 1.434577
O6 C12 1.432161
O7 H14 0.963568
O7 C9 1.395975
C9 H13 1.096453
C9 C10 1.530268
C11 H16 1.090480
C11 H15 1.086464
C11 H17 1.089298
C12 H20 1.087409
C12 H18 1.088580
C12 H19 1.088652

Solvation input

CPCM Dielectric -0.03688654Eh

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 -2180.27199938 Eh
Nuclear Repulsion 1345.51227699 Eh
Electronic Energy -3525.78427637 Eh
One Electron Energy -5687.62658920 Eh
Two Electron Energy 2161.84231284 Eh
Potential Energy -4355.92383101 Eh
Kinetic Energy 2175.65183163 Eh
Virial Ratio 2.00212358
Dispersion correction -0.009357139 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.96461 22.46678 -1.49783
y 1.71023 -1.52760 0.18263
z 2.77476 -0.63539 2.13937
μ [Debye] 6.65433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27199938 Eh
Final Single Point Energy -2180.28135652
CPCM Dielectric -0.03688654 Eh
Nuclear Repulsion 1345.51227699 Eh
Dispersion correction -0.009357139 Eh

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