GENERAL INFO

Title: Flupyradifurone_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352838
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 1.734442
F2 C14 1.362925
F3 C14 1.361512
O4 C11 1.412792
O4 C15 1.358941
O5 C15 1.208186
N6 C10 1.444720
N6 C9 1.340349
N6 C8 1.449237
N7 C19 1.309008
N7 C17 1.328250
C8 C12 1.507360
C8 H20 1.091254
C8 H21 1.093961
C9 C11 1.502468
C9 C13 1.356877
C10 H22 1.091600
C10 C14 1.514725
C10 H23 1.091369
C11 H25 1.091425
C11 H24 1.093851
C12 C16 1.390480
C12 C17 1.386539
C13 H26 1.078190
C13 C15 1.438508
C14 H27 1.091901
C16 H28 1.082993
C16 C18 1.382652
C17 H29 1.084925
C18 C19 1.386309
C18 H30 1.080636

Solvation input

CPCM Dielectric -0.05247602Eh

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 -1383.88224043 Eh
Nuclear Repulsion 1545.87716635 Eh
Electronic Energy -2929.75940678 Eh
One Electron Energy -4968.85545936 Eh
Two Electron Energy 2039.09605258 Eh
Potential Energy -2763.46826723 Eh
Kinetic Energy 1379.58602680 Eh
Virial Ratio 2.00311413
Dispersion correction -0.014763972 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.24501 5.59428 1.34927
y 6.41525 -2.02484 4.39041
z -0.18103 1.46752 1.28650
μ [Debye] 12.12395

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88224043 Eh
Final Single Point Energy -1383.8970044
CPCM Dielectric -0.05247602 Eh
Nuclear Repulsion 1545.87716635 Eh
Dispersion correction -0.014763972 Eh

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