GENERAL INFO

Title: Flupyradifurone_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352849
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 1.734896
F2 C14 1.361128
F3 C14 1.362427
O4 C11 1.411741
O4 C15 1.359727
O5 C15 1.208699
N6 C10 1.446677
N6 C9 1.339215
N6 C8 1.456510
N7 C17 1.329941
N7 C19 1.307754
C8 H21 1.089364
C8 H20 1.089115
C8 C12 1.503870
C9 C11 1.504013
C9 C13 1.359259
C10 H23 1.092583
C10 C14 1.515667
C10 H22 1.091405
C11 H25 1.092886
C11 H24 1.093658
C12 C16 1.393876
C12 C17 1.386146
C13 C15 1.436559
C13 H26 1.078012
C14 H27 1.090743
C16 C18 1.380927
C16 H28 1.082830
C17 H29 1.084987
C18 C19 1.388043
C18 H30 1.080684

Solvation input

CPCM Dielectric -0.04863244Eh

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 -1383.88179432 Eh
Nuclear Repulsion 1533.62308905 Eh
Electronic Energy -2917.50488336 Eh
One Electron Energy -4943.85561035 Eh
Two Electron Energy 2026.35072699 Eh
Potential Energy -2763.45901994 Eh
Kinetic Energy 1379.57722562 Eh
Virial Ratio 2.00312021
Dispersion correction -0.014436839 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.55699 11.20342 0.64642
y -1.01916 3.00513 1.98597
z -2.45444 2.80894 0.35450
μ [Debye] 5.38455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88179432 Eh
Final Single Point Energy -1383.89623116
CPCM Dielectric -0.04863244 Eh
Nuclear Repulsion 1533.62308905 Eh
Dispersion correction -0.014436839 Eh

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