GENERAL INFO

Title: Flupyradifurone_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352841
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 1.734418
F2 C14 1.362050
F3 C14 1.363293
O4 C15 1.359395
O4 C11 1.411854
O5 C15 1.208475
N6 C10 1.446010
N6 C9 1.342401
N6 C8 1.449189
N7 C19 1.309404
N7 C17 1.327865
C8 H20 1.091560
C8 C12 1.508738
C8 H21 1.091395
C9 C13 1.357126
C9 C11 1.503808
C10 H22 1.092308
C10 H23 1.091897
C10 C14 1.514817
C11 H24 1.093253
C11 H25 1.093760
C12 C17 1.387638
C12 C16 1.391319
C13 H26 1.077569
C13 C15 1.437519
C14 H27 1.090788
C16 C18 1.382935
C16 H28 1.082466
C17 H29 1.085048
C18 H30 1.080602
C18 C19 1.385588

Solvation input

CPCM Dielectric -0.05095438Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1383.88128943 Eh
Nuclear Repulsion 1563.88725898 Eh
Electronic Energy -2947.76854841 Eh
One Electron Energy -5004.44601427 Eh
Two Electron Energy 2056.67746585 Eh
Potential Energy -2763.45325311 Eh
Kinetic Energy 1379.57196368 Eh
Virial Ratio 2.00312367
Dispersion correction -0.015310906 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.79875 12.54042 1.74167
y -0.58158 1.94813 1.36656
z 10.99005 -8.34105 2.64900
μ [Debye] 8.77494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88128943 Eh
Final Single Point Energy -1383.89660034
CPCM Dielectric -0.05095438 Eh
Nuclear Repulsion 1563.88725898 Eh
Dispersion correction -0.015310906 Eh

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