GENERAL INFO

Title: Flupyradifurone_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352882
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 1.725243
F2 C14 1.356724
F3 C14 1.355994
O4 C11 1.400076
O4 C15 1.366939
O5 C15 1.192696
N6 C8 1.447603
N6 C10 1.439837
N6 C9 1.354141
N7 C17 1.326796
N7 C19 1.307629
C8 H21 1.094316
C8 C12 1.505715
C8 H20 1.091475
C9 C11 1.507572
C9 C13 1.347108
C10 H22 1.092161
C10 H23 1.093304
C10 C14 1.522363
C11 H25 1.092638
C11 H24 1.095879
C12 C16 1.394761
C12 C17 1.386148
C13 H26 1.078032
C13 C15 1.457233
C14 H27 1.091307
C16 H28 1.082996
C16 C18 1.379289
C17 H29 1.086199
C18 H30 1.080121
C18 C19 1.391859

Total SCF energy

Value Units
Total Energy -1383.84792997 Eh
Nuclear Repulsion 1571.65175386 Eh
Electronic Energy -2955.49968383 Eh
One Electron Energy -5020.80788609 Eh
Two Electron Energy 2065.30820226 Eh
Potential Energy -2763.48082639 Eh
Kinetic Energy 1379.63289643 Eh
Virial Ratio 2.00305518
Dispersion correction -0.015495927 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.64240 13.39692 0.75452
y 0.57704 0.94523 1.52228
z 9.73532 -8.47398 1.26133
μ [Debye] 5.37852

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84792997 Eh
Final Single Point Energy -1383.8634259
Nuclear Repulsion 1571.65175386 Eh
Dispersion correction -0.015495927 Eh

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