GENERAL INFO

Title: Trichlorfon_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389982
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 1.757771
Cl2 C10 1.772899
Cl3 C10 1.770232
P4 O8 1.471033
P4 C9 1.859457
P4 O5 1.599591
P4 O6 1.606882
O5 C11 1.425199
O6 C12 1.421515
O7 H14 0.963292
O7 C9 1.383852
C9 H13 1.096019
C9 C10 1.539332
C11 H16 1.090574
C11 H17 1.089707
C11 H15 1.086900
C12 H18 1.092784
C12 H19 1.090034
C12 H20 1.087392

Total SCF energy

Value Units
Total Energy -2180.25873236 Eh
Nuclear Repulsion 1345.56248645 Eh
Electronic Energy -3525.82121882 Eh
One Electron Energy -5686.70057577 Eh
Two Electron Energy 2160.87935696 Eh
Potential Energy -4355.97193872 Eh
Kinetic Energy 2175.71320636 Eh
Virial Ratio 2.00208921
Dispersion correction -0.009246175 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.30946 22.24214 -1.06732
y -1.30842 1.40612 0.09770
z 2.74263 -2.24261 0.50002
μ [Debye] 3.00615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2180.25873236 Eh
Final Single Point Energy -2180.26797854
Nuclear Repulsion 1345.56248645 Eh
Dispersion correction -0.009246175 Eh

Report data Creative Commons License
This HTML file Creative Commons License