GENERAL INFO

Title: Trichlorfon_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389926
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 1.764915
Cl2 C10 1.778727
Cl3 C10 1.763358
P4 C9 1.846775
P4 O8 1.485508
P4 O6 1.593825
P4 O5 1.585792
O5 C11 1.435918
O6 C12 1.431667
O7 H14 0.964083
O7 C9 1.399721
C9 C10 1.533918
C9 H13 1.095993
C11 H15 1.086495
C11 H17 1.089442
C11 H16 1.089494
C12 H19 1.087832
C12 H18 1.088999
C12 H20 1.087886

Solvation input

CPCM Dielectric -0.03207469Eh

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 -2180.27175725 Eh
Nuclear Repulsion 1350.81557181 Eh
Electronic Energy -3531.08732906 Eh
One Electron Energy -5697.98876243 Eh
Two Electron Energy 2166.90143337 Eh
Potential Energy -4355.92305542 Eh
Kinetic Energy 2175.65129817 Eh
Virial Ratio 2.00212371
Dispersion correction -0.009626871 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.87423 19.77783 -0.09640
y -4.52296 4.29160 -0.23136
z -5.68136 5.76589 0.08453
μ [Debye] 0.67233

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27175725 Eh
Final Single Point Energy -2180.28138412
CPCM Dielectric -0.03207469 Eh
Nuclear Repulsion 1350.81557181 Eh
Dispersion correction -0.009626871 Eh

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