GENERAL INFO

Title: Flupyradifurone_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352848
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 1.734414
F2 C14 1.361812
F3 C14 1.363033
O4 C15 1.359346
O4 C11 1.412080
O5 C15 1.208317
N6 C10 1.445131
N6 C9 1.341150
N6 C8 1.451565
N7 C19 1.310301
N7 C17 1.327779
C8 C12 1.507145
C8 H20 1.092003
C8 H21 1.090589
C9 C13 1.357776
C9 C11 1.503976
C10 H22 1.092052
C10 H23 1.091833
C10 C14 1.516035
C11 H25 1.093692
C11 H24 1.091240
C12 C17 1.389801
C12 C16 1.389870
C13 C15 1.437347
C13 H26 1.078088
C14 H27 1.089882
C16 C18 1.383408
C16 H28 1.083309
C17 H29 1.084476
C18 H30 1.080818
C18 C19 1.384827

Solvation input

CPCM Dielectric -0.05008785Eh

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 -1383.88086356 Eh
Nuclear Repulsion 1568.27174271 Eh
Electronic Energy -2952.15260627 Eh
One Electron Energy -5013.62323450 Eh
Two Electron Energy 2061.47062823 Eh
Potential Energy -2763.46183818 Eh
Kinetic Energy 1379.58097462 Eh
Virial Ratio 2.00311681
Dispersion correction -0.015318517 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.15186 12.18247 2.03061
y -2.43820 4.40469 1.96649
z -13.41390 8.98369 -4.43021
μ [Debye] 13.35769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88086356 Eh
Final Single Point Energy -1383.89618208
CPCM Dielectric -0.05008785 Eh
Nuclear Repulsion 1568.27174271 Eh
Dispersion correction -0.015318517 Eh

Report data Creative Commons License
This HTML file Creative Commons License