GENERAL INFO

Title: fluroxypyr_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377844
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2FN2O3
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 C11 1.721514
Cl2 C12 1.721005
F3 C13 1.321721
O4 C10 1.331007
O4 C14 1.402131
O5 C15 1.334215
O5 H20 0.965989
O6 C15 1.194094
N7 C10 1.317572
N7 C13 1.304009
N8 H18 1.003038
N8 H19 1.003134
N8 C9 1.343519
C9 C12 1.407462
C9 C11 1.400474
C10 C11 1.387092
C12 C13 1.375174
C14 H17 1.091975
C14 C15 1.514994
C14 H16 1.092834

Total SCF energy

Value Units
Total Energy -1625.30710775 Eh
Nuclear Repulsion 1252.34526280 Eh
Electronic Energy -2877.65237056 Eh
One Electron Energy -4726.56547698 Eh
Two Electron Energy 1848.91310642 Eh
Potential Energy -3246.69929605 Eh
Kinetic Energy 1621.39218830 Eh
Virial Ratio 2.00241454
Dispersion correction -0.008300392 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.91798 -9.97014 -0.05216
y 2.07903 -1.61034 0.46869
z -0.15135 0.04266 -0.10869
μ [Debye] 1.23009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1625.30710775 Eh
Final Single Point Energy -1625.31540814
Nuclear Repulsion 1252.3452628 Eh
Dispersion correction -0.008300392 Eh

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