GENERAL INFO

Title: Flupyradifurone_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352847
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 1.735310
F2 C14 1.360747
F3 C14 1.362495
O4 C11 1.412012
O4 C15 1.359545
O5 C15 1.208329
N6 C10 1.445644
N6 C9 1.341455
N6 C8 1.452255
N7 C17 1.328994
N7 C19 1.308515
C8 H21 1.091430
C8 C12 1.505393
C8 H20 1.091894
C9 C11 1.504510
C9 C13 1.358107
C10 H22 1.090833
C10 H23 1.091816
C10 C14 1.512354
C11 H25 1.091473
C11 H24 1.093567
C12 C16 1.391174
C12 C17 1.386199
C13 H26 1.078590
C13 C15 1.437730
C14 H27 1.091288
C16 H28 1.082703
C16 C18 1.382178
C17 H29 1.085322
C18 H30 1.080742
C18 C19 1.386412

Solvation input

CPCM Dielectric -0.04943405Eh

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 -1383.88026858 Eh
Nuclear Repulsion 1590.89276981 Eh
Electronic Energy -2974.77303839 Eh
One Electron Energy -5059.59570691 Eh
Two Electron Energy 2084.82266852 Eh
Potential Energy -2763.47265266 Eh
Kinetic Energy 1379.59238408 Eh
Virial Ratio 2.00310808
Dispersion correction -0.015592203 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.69198 15.49071 -0.20126
y 3.89985 -0.16503 3.73482
z 8.67279 -7.06266 1.61013
μ [Debye] 10.35043

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88026858 Eh
Final Single Point Energy -1383.89586078
CPCM Dielectric -0.04943405 Eh
Nuclear Repulsion 1590.89276981 Eh
Dispersion correction -0.015592203 Eh

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