GENERAL INFO

Title: Flupyradifurone_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352839
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 1.735094
F2 C14 1.362262
F3 C14 1.363242
O4 C15 1.359386
O4 C11 1.412866
O5 C15 1.208398
N6 C8 1.451588
N6 C10 1.444567
N6 C9 1.340975
N7 C17 1.328318
N7 C19 1.309781
C8 H21 1.089349
C8 H20 1.093415
C8 C12 1.506668
C9 C13 1.356837
C9 C11 1.502731
C10 H23 1.091243
C10 C14 1.512468
C10 H22 1.091317
C11 H25 1.093780
C11 H24 1.090952
C12 C17 1.387456
C12 C16 1.389493
C13 H26 1.078309
C13 C15 1.438974
C14 H27 1.090900
C16 C18 1.382956
C16 H28 1.083670
C17 H29 1.084743
C18 H30 1.080949
C18 C19 1.385110

Solvation input

CPCM Dielectric -0.05077449Eh

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 -1383.88178159 Eh
Nuclear Repulsion 1560.61694228 Eh
Electronic Energy -2944.49872387 Eh
One Electron Energy -4999.04181080 Eh
Two Electron Energy 2054.54308693 Eh
Potential Energy -2763.46939436 Eh
Kinetic Energy 1379.58761277 Eh
Virial Ratio 2.00311265
Dispersion correction -0.014950629 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.86783 6.28865 1.42082
y 7.31329 -2.79792 4.51536
z 0.27088 0.19106 0.46194
μ [Debye] 12.08908

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88178159 Eh
Final Single Point Energy -1383.89673222
CPCM Dielectric -0.05077449 Eh
Nuclear Repulsion 1560.61694228 Eh
Dispersion correction -0.014950629 Eh

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