GENERAL INFO

Title: Flupyradifurone_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352830
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 1.734776
F2 C14 1.363186
F3 C14 1.361668
O4 C15 1.359489
O4 C11 1.412479
O5 C15 1.208511
N6 C10 1.445889
N6 C9 1.340818
N6 C8 1.449006
N7 C19 1.308876
N7 C17 1.329083
C8 H21 1.090847
C8 H20 1.091567
C8 C12 1.508325
C9 C13 1.357810
C9 C11 1.503803
C10 H22 1.091282
C10 C14 1.513623
C10 H23 1.092641
C11 H24 1.093729
C11 H25 1.091096
C12 C16 1.391272
C12 C17 1.388054
C13 H26 1.078122
C13 C15 1.437434
C14 H27 1.091033
C16 H28 1.083494
C16 C18 1.382302
C17 H29 1.083693
C18 C19 1.385790
C18 H30 1.080721

Solvation input

CPCM Dielectric -0.05107847Eh

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 -1383.88175516 Eh
Nuclear Repulsion 1534.98937235 Eh
Electronic Energy -2918.87112751 Eh
One Electron Energy -4946.88551483 Eh
Two Electron Energy 2028.01438732 Eh
Potential Energy -2763.45369849 Eh
Kinetic Energy 1379.57194333 Eh
Virial Ratio 2.00312402
Dispersion correction -0.014422893 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.60944 7.40872 2.79928
y 1.76068 1.55559 3.31628
z -6.25068 4.15736 -2.09332
μ [Debye] 12.24706

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88175516 Eh
Final Single Point Energy -1383.89617805
CPCM Dielectric -0.05107847 Eh
Nuclear Repulsion 1534.98937235 Eh
Dispersion correction -0.014422893 Eh

Report data Creative Commons License
This HTML file Creative Commons License