GENERAL INFO

Title: Flupyradifurone_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352820
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 1.735017
F2 C14 1.363833
F3 C14 1.361500
O4 C11 1.412618
O4 C15 1.359694
O5 C15 1.208287
N6 C10 1.446212
N6 C9 1.339972
N6 C8 1.447703
N7 C19 1.310193
N7 C17 1.326895
C8 C12 1.507717
C8 H21 1.090442
C8 H20 1.091005
C9 C13 1.357836
C9 C11 1.502581
C10 H22 1.092200
C10 C14 1.512578
C10 H23 1.091743
C11 H24 1.093479
C11 H25 1.093203
C12 C17 1.388353
C12 C16 1.389543
C13 C15 1.438052
C13 H26 1.078236
C14 H27 1.090936
C16 C18 1.384199
C16 H28 1.083005
C17 H29 1.085210
C18 H30 1.080670
C18 C19 1.385018

Solvation input

CPCM Dielectric -0.04819547Eh

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 -1383.88309866 Eh
Nuclear Repulsion 1531.01348441 Eh
Electronic Energy -2914.89658307 Eh
One Electron Energy -4938.42765662 Eh
Two Electron Energy 2023.53107355 Eh
Potential Energy -2763.46105850 Eh
Kinetic Energy 1379.57795984 Eh
Virial Ratio 2.00312062
Dispersion correction -0.014483249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.51651 10.82183 1.30533
y -1.65896 2.92352 1.26455
z 2.95953 -2.09772 0.86181
μ [Debye] 5.11254

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88309866 Eh
Final Single Point Energy -1383.89758191
CPCM Dielectric -0.04819547 Eh
Nuclear Repulsion 1531.01348441 Eh
Dispersion correction -0.014483249 Eh

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