GENERAL INFO

Title: Flupyradifurone_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352874
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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 C19 1.723945
F2 C14 1.356308
F3 C14 1.353954
O4 C15 1.370024
O4 C11 1.398967
O5 C15 1.192193
N6 C10 1.440807
N6 C9 1.356275
N6 C8 1.445012
N7 C17 1.325404
N7 C19 1.308374
C8 C12 1.508948
C8 H20 1.093718
C8 H21 1.092176
C9 C13 1.344586
C9 C11 1.508994
C10 C14 1.519538
C10 H23 1.092648
C10 H22 1.093603
C11 H25 1.095293
C11 H24 1.095986
C12 C17 1.386821
C12 C16 1.392839
C13 H26 1.076759
C13 C15 1.456957
C14 H27 1.091973
C16 H28 1.082959
C16 C18 1.380190
C17 H29 1.086082
C18 H30 1.080135
C18 C19 1.390629

Total SCF energy

Value Units
Total Energy -1383.84590615 Eh
Nuclear Repulsion 1570.19036608 Eh
Electronic Energy -2954.03627223 Eh
One Electron Energy -5017.87325599 Eh
Two Electron Energy 2063.83698375 Eh
Potential Energy -2763.48620067 Eh
Kinetic Energy 1379.64029451 Eh
Virial Ratio 2.00304834
Dispersion correction -0.015492155 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.83893 11.17692 1.33798
y -0.89273 1.71041 0.81767
z -12.66334 11.00008 -1.66326
μ [Debye] 5.81023

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84590615 Eh
Final Single Point Energy -1383.86139831
Nuclear Repulsion 1570.19036608 Eh
Dispersion correction -0.015492155 Eh

Report data Creative Commons License
This HTML file Creative Commons License