GENERAL INFO

Title: Trichlorfon_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389978
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 1.773497
Cl2 C10 1.764781
Cl3 C10 1.766662
P4 C9 1.859870
P4 O8 1.478739
P4 O6 1.596344
P4 O5 1.596581
O5 C11 1.424191
O6 C12 1.425024
O7 C9 1.384558
O7 H14 0.966353
C9 H13 1.093657
C9 C10 1.537203
C11 H16 1.090142
C11 H17 1.086422
C11 H15 1.090528
C12 H19 1.088322
C12 H18 1.089283
C12 H20 1.088721

Total SCF energy

Value Units
Total Energy -2180.26210364 Eh
Nuclear Repulsion 1354.84769956 Eh
Electronic Energy -3535.10980320 Eh
One Electron Energy -5705.01592290 Eh
Two Electron Energy 2169.90611970 Eh
Potential Energy -4355.97664564 Eh
Kinetic Energy 2175.71454200 Eh
Virial Ratio 2.00209015
Dispersion correction -0.009842557 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.81310 20.78779 -1.02531
y 2.08571 -2.66596 -0.58024
z -1.93761 2.34627 0.40866
μ [Debye] 3.16955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.26210364 Eh
Final Single Point Energy -2180.2719462
Nuclear Repulsion 1354.84769956 Eh
Dispersion correction -0.009842557 Eh

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