GENERAL INFO

Title: Flupyradifurone_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352860
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 1.726463
F2 C14 1.356629
F3 C14 1.353868
O4 C11 1.399851
O4 C15 1.369033
O5 C15 1.192431
N6 C10 1.437968
N6 C9 1.356504
N6 C8 1.447192
N7 C19 1.308141
N7 C17 1.325531
C8 H20 1.090517
C8 H21 1.095070
C8 C12 1.508857
C9 C11 1.506230
C9 C13 1.344642
C10 C14 1.518226
C10 H22 1.092381
C10 H23 1.093323
C11 H25 1.092841
C11 H24 1.096614
C12 C17 1.386902
C12 C16 1.389589
C13 H26 1.077214
C13 C15 1.457606
C14 H27 1.094053
C16 H28 1.082697
C16 C18 1.380272
C17 H29 1.086137
C18 H30 1.080167
C18 C19 1.389195

Total SCF energy

Value Units
Total Energy -1383.84632306 Eh
Nuclear Repulsion 1557.48311839 Eh
Electronic Energy -2941.32944146 Eh
One Electron Energy -4992.94904830 Eh
Two Electron Energy 2051.61960685 Eh
Potential Energy -2763.48024396 Eh
Kinetic Energy 1379.63392090 Eh
Virial Ratio 2.00305328
Dispersion correction -0.014936770 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.82436 7.22778 0.40343
y 7.43901 -4.43484 3.00417
z 4.16751 -2.29900 1.86851
μ [Debye] 9.05077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84632306 Eh
Final Single Point Energy -1383.86125983
Nuclear Repulsion 1557.48311839 Eh
Dispersion correction -0.014936770 Eh

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