GENERAL INFO

Title: Flupyradifurone_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352880
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 1.726483
F2 C14 1.353354
F3 C14 1.357260
O4 C11 1.397963
O4 C15 1.370199
O5 C15 1.192435
N6 C10 1.442287
N6 C9 1.350499
N6 C8 1.453775
N7 C17 1.327345
N7 C19 1.306457
C8 H21 1.090140
C8 H20 1.090150
C8 C12 1.503628
C9 C11 1.508523
C9 C13 1.348594
C10 H22 1.091522
C10 C14 1.518942
C10 H23 1.093788
C11 H25 1.095329
C11 H24 1.095786
C12 C16 1.395117
C12 C17 1.385745
C13 C15 1.455235
C13 H26 1.077484
C14 H27 1.093443
C16 H28 1.082974
C16 C18 1.378776
C17 H29 1.086007
C18 C19 1.392120
C18 H30 1.080146

Total SCF energy

Value Units
Total Energy -1383.84792995 Eh
Nuclear Repulsion 1534.10230950 Eh
Electronic Energy -2917.95023945 Eh
One Electron Energy -4945.58111095 Eh
Two Electron Energy 2027.63087149 Eh
Potential Energy -2763.48306009 Eh
Kinetic Energy 1379.63513014 Eh
Virial Ratio 2.00305356
Dispersion correction -0.014460731 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.78751 11.25326 0.46574
y -1.08071 2.27601 1.19530
z -2.73117 2.90643 0.17525
μ [Debye] 3.29098

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84792995 Eh
Final Single Point Energy -1383.86239068
Nuclear Repulsion 1534.1023095 Eh
Dispersion correction -0.014460731 Eh

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