GENERAL INFO

Title: Flupyradifurone_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352827
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 1.734873
F2 C14 1.362014
F3 C14 1.360165
O4 C15 1.359400
O4 C11 1.412870
O5 C15 1.208340
N6 C10 1.445888
N6 C9 1.340512
N6 C8 1.445288
N7 C17 1.330851
N7 C19 1.306944
C8 C12 1.507614
C8 H20 1.091830
C8 H21 1.092308
C9 C13 1.357202
C9 C11 1.502100
C10 H23 1.092285
C10 H22 1.091258
C10 C14 1.512368
C11 H24 1.093698
C11 H25 1.091498
C12 C17 1.385655
C12 C16 1.392816
C13 H26 1.077874
C13 C15 1.437830
C14 H27 1.090516
C16 C18 1.380035
C16 H28 1.083550
C17 H29 1.083571
C18 C19 1.387727
C18 H30 1.080478

Solvation input

CPCM Dielectric -0.05193481Eh

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 -1383.88264617 Eh
Nuclear Repulsion 1539.38214239 Eh
Electronic Energy -2923.26478856 Eh
One Electron Energy -4955.80195364 Eh
Two Electron Energy 2032.53716508 Eh
Potential Energy -2763.47440903 Eh
Kinetic Energy 1379.59176286 Eh
Virial Ratio 2.00311026
Dispersion correction -0.014509010 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.06949 6.54790 2.47840
y 2.59266 0.82039 3.41305
z -6.38500 4.39650 -1.98850
μ [Debye] 11.85294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88264617 Eh
Final Single Point Energy -1383.89715518
CPCM Dielectric -0.05193481 Eh
Nuclear Repulsion 1539.38214239 Eh
Dispersion correction -0.014509010 Eh

Report data Creative Commons License
This HTML file Creative Commons License