GENERAL INFO

Title: Flupyradifurone_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352846
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 1.734995
F2 C14 1.363571
F3 C14 1.361293
O4 C11 1.412354
O4 C15 1.358957
O5 C15 1.208884
N6 C10 1.446237
N6 C9 1.340601
N6 C8 1.457523
N7 C17 1.329759
N7 C19 1.307717
C8 H21 1.088590
C8 H20 1.088808
C8 C12 1.503284
C9 C11 1.504489
C9 C13 1.359630
C10 H22 1.090756
C10 C14 1.511766
C10 H23 1.092874
C11 H25 1.090956
C11 H24 1.093543
C12 C16 1.393705
C12 C17 1.385892
C13 C15 1.436686
C13 H26 1.077857
C14 H27 1.091306
C16 C18 1.380927
C16 H28 1.083071
C17 H29 1.085017
C18 C19 1.388251
C18 H30 1.080653

Solvation input

CPCM Dielectric -0.04761977Eh

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 -1383.88166030 Eh
Nuclear Repulsion 1546.39032679 Eh
Electronic Energy -2930.27198709 Eh
One Electron Energy -4969.83640874 Eh
Two Electron Energy 2039.56442165 Eh
Potential Energy -2763.46471131 Eh
Kinetic Energy 1379.58305101 Eh
Virial Ratio 2.00311588
Dispersion correction -0.014688076 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.16283 9.72582 1.56299
y 1.00618 1.48850 2.49468
z -0.28927 1.38400 1.09473
μ [Debye] 7.98335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.8816603 Eh
Final Single Point Energy -1383.89634838
CPCM Dielectric -0.04761977 Eh
Nuclear Repulsion 1546.39032679 Eh
Dispersion correction -0.014688076 Eh

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