GENERAL INFO

Title: Flupyradifurone_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352821
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 1.734924
F2 C14 1.362341
F3 C14 1.362415
O4 C11 1.411631
O4 C15 1.359235
O5 C15 1.208651
N6 C10 1.445656
N6 C9 1.341141
N6 C8 1.449180
N7 C19 1.310561
N7 C17 1.326935
C8 H21 1.091476
C8 C12 1.509653
C8 H20 1.092171
C9 C11 1.501574
C9 C13 1.356791
C10 C14 1.512102
C10 H23 1.092229
C10 H22 1.091481
C11 H24 1.092690
C11 H25 1.093741
C12 C17 1.388634
C12 C16 1.389859
C13 H26 1.077700
C13 C15 1.437534
C14 H27 1.092203
C16 H28 1.082563
C16 C18 1.383919
C17 H29 1.085151
C18 H30 1.080604
C18 C19 1.384542

Solvation input

CPCM Dielectric -0.05294067Eh

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 -1383.88131791 Eh
Nuclear Repulsion 1540.66038190 Eh
Electronic Energy -2924.54169980 Eh
One Electron Energy -4958.04684285 Eh
Two Electron Energy 2033.50514305 Eh
Potential Energy -2763.46421546 Eh
Kinetic Energy 1379.58289755 Eh
Virial Ratio 2.00311574
Dispersion correction -0.014700606 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.85000 6.35575 2.50575
y 3.47133 -0.48713 2.98420
z 3.51972 -2.58483 0.93489
μ [Debye] 10.18569

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88131791 Eh
Final Single Point Energy -1383.89601851
CPCM Dielectric -0.05294067 Eh
Nuclear Repulsion 1540.6603819 Eh
Dispersion correction -0.014700606 Eh

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