GENERAL INFO

Title: Flupyradifurone_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352878
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 1.726303
F2 C14 1.357960
F3 C14 1.353350
O4 C11 1.399415
O4 C15 1.368406
O5 C15 1.193010
N6 C10 1.440665
N6 C9 1.352573
N6 C8 1.453475
N7 C17 1.327276
N7 C19 1.306825
C8 H21 1.089267
C8 H20 1.090016
C8 C12 1.503479
C9 C11 1.508053
C9 C13 1.348572
C10 H22 1.090619
C10 C14 1.516407
C10 H23 1.094886
C11 H25 1.093359
C11 H24 1.095897
C12 C16 1.394533
C12 C17 1.385828
C13 C15 1.455772
C13 H26 1.077549
C14 H27 1.093855
C16 H28 1.083649
C16 C18 1.379327
C17 H29 1.085907
C18 C19 1.392135
C18 H30 1.080252

Total SCF energy

Value Units
Total Energy -1383.84773739 Eh
Nuclear Repulsion 1546.59215897 Eh
Electronic Energy -2930.43989636 Eh
One Electron Energy -4970.85137697 Eh
Two Electron Energy 2040.41148061 Eh
Potential Energy -2763.48340652 Eh
Kinetic Energy 1379.63566913 Eh
Virial Ratio 2.00305303
Dispersion correction -0.014722675 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.08695 10.09562 1.00867
y 0.63240 0.95644 1.58884
z -0.00799 0.85160 0.84361
μ [Debye] 5.24222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84773739 Eh
Final Single Point Energy -1383.86246007
Nuclear Repulsion 1546.59215897 Eh
Dispersion correction -0.014722675 Eh

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