GENERAL INFO

Title: Flupyradifurone_CONF52_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352853
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 1.727236
F2 C14 1.355143
F3 C14 1.356639
O4 C11 1.399263
O4 C15 1.369090
O5 C15 1.192295
N6 C10 1.439584
N6 C9 1.355802
N6 C8 1.446165
N7 C19 1.307056
N7 C17 1.326903
C8 H20 1.097175
C8 C12 1.508946
C8 H21 1.091253
C9 C11 1.506186
C9 C13 1.344859
C10 C14 1.514952
C10 H22 1.091187
C10 H23 1.094021
C11 H24 1.096171
C11 H25 1.093628
C12 C17 1.387226
C12 C16 1.391169
C13 H26 1.077083
C13 C15 1.457619
C14 H27 1.094209
C16 C18 1.380071
C16 H28 1.084157
C17 H29 1.081925
C18 H30 1.080064
C18 C19 1.388871

Total SCF energy

Value Units
Total Energy -1383.84575296 Eh
Nuclear Repulsion 1585.33237369 Eh
Electronic Energy -2969.17812664 Eh
One Electron Energy -5049.02011911 Eh
Two Electron Energy 2079.84199247 Eh
Potential Energy -2763.48152779 Eh
Kinetic Energy 1379.63577483 Eh
Virial Ratio 2.00305151
Dispersion correction -0.015445992 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.13598 13.10720 -0.02877
y 4.93618 -2.20174 2.73444
z 12.46675 -9.90411 2.56263
μ [Debye] 9.52584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.84575296 Eh
Final Single Point Energy -1383.86119895
Nuclear Repulsion 1585.33237369 Eh
Dispersion correction -0.015445992 Eh

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