GENERAL INFO

Title: Flupyradifurone_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352862
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 1.726993
F2 C14 1.354145
F3 C14 1.357189
O4 C15 1.368351
O4 C11 1.399558
O5 C15 1.192596
N6 C10 1.439713
N6 C9 1.355422
N6 C8 1.443742
N7 C17 1.328053
N7 C19 1.306191
C8 H21 1.090115
C8 C12 1.509408
C8 H20 1.093057
C9 C13 1.345466
C9 C11 1.506364
C10 H22 1.094099
C10 C14 1.516490
C10 H23 1.092052
C11 H25 1.096419
C11 H24 1.092253
C12 C16 1.392984
C12 C17 1.386143
C13 H26 1.077363
C13 C15 1.456844
C14 H27 1.094043
C16 H28 1.084038
C16 C18 1.378986
C17 H29 1.083628
C18 C19 1.390684
C18 H30 1.080079

Total SCF energy

Value Units
Total Energy -1383.84683788 Eh
Nuclear Repulsion 1548.26686435 Eh
Electronic Energy -2932.11370223 Eh
One Electron Energy -4974.44749942 Eh
Two Electron Energy 2042.33379719 Eh
Potential Energy -2763.48431639 Eh
Kinetic Energy 1379.63747851 Eh
Virial Ratio 2.00305106
Dispersion correction -0.014617870 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.48591 7.04309 1.55718
y 5.11593 -2.28613 2.82979
z 0.95571 -0.67083 0.28488
μ [Debye] 8.24174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84683788 Eh
Final Single Point Energy -1383.86145575
Nuclear Repulsion 1548.26686435 Eh
Dispersion correction -0.014617870 Eh

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