GENERAL INFO

Title: Trichlorfon_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389934
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 1.774591
Cl2 C10 1.770673
Cl3 C10 1.761823
P4 C9 1.863861
P4 O8 1.479555
P4 O5 1.588043
P4 O6 1.596789
O5 C11 1.434959
O6 C12 1.434106
O7 C9 1.393284
O7 H14 0.966222
C9 C10 1.536128
C9 H13 1.095017
C11 H17 1.088309
C11 H16 1.086631
C11 H15 1.088381
C12 H18 1.089767
C12 H20 1.086312
C12 H19 1.089141

Solvation input

CPCM Dielectric -0.03605747Eh

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 -2180.27213407 Eh
Nuclear Repulsion 1346.47736746 Eh
Electronic Energy -3526.74950153 Eh
One Electron Energy -5688.79631592 Eh
Two Electron Energy 2162.04681438 Eh
Potential Energy -4355.90014899 Eh
Kinetic Energy 2175.62801492 Eh
Virial Ratio 2.00213461
Dispersion correction -0.009624898 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.81404 21.53447 -1.27957
y 0.75235 -0.12447 0.62789
z 8.48516 -6.48925 1.99591
μ [Debye] 6.23399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.27213407 Eh
Final Single Point Energy -2180.28175897
CPCM Dielectric -0.03605747 Eh
Nuclear Repulsion 1346.47736746 Eh
Dispersion correction -0.009624898 Eh

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