GENERAL INFO

Title: Flupyradifurone_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352844
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 1.735722
F2 C14 1.361589
F3 C14 1.363630
O4 C15 1.359459
O4 C11 1.411960
O5 C15 1.208329
N6 C9 1.342680
N6 C10 1.445604
N6 C8 1.449603
N7 C19 1.309607
N7 C17 1.327803
C8 C12 1.509911
C8 H20 1.090663
C8 H21 1.093088
C9 C13 1.356867
C9 C11 1.504241
C10 C14 1.507696
C10 H23 1.091040
C10 H22 1.092270
C11 H25 1.092637
C11 H24 1.093818
C12 C17 1.388049
C12 C16 1.390017
C13 C15 1.438052
C13 H26 1.078066
C14 H27 1.091615
C16 H28 1.082375
C16 C18 1.383445
C17 H29 1.085295
C18 H30 1.080756
C18 C19 1.384695

Solvation input

CPCM Dielectric -0.04986749Eh

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 -1383.88004772 Eh
Nuclear Repulsion 1587.49644072 Eh
Electronic Energy -2971.37648844 Eh
One Electron Energy -5052.63251447 Eh
Two Electron Energy 2081.25602604 Eh
Potential Energy -2763.46347744 Eh
Kinetic Energy 1379.58342972 Eh
Virial Ratio 2.00311443
Dispersion correction -0.015561093 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.50674 14.01423 0.50749
y 6.34212 -2.93755 3.40457
z -8.92327 7.68763 -1.23564
μ [Debye] 9.29599

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88004772 Eh
Final Single Point Energy -1383.89560881
CPCM Dielectric -0.04986749 Eh
Nuclear Repulsion 1587.49644072 Eh
Dispersion correction -0.015561093 Eh

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