GENERAL INFO

Title: Flupyradifurone_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352829
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 1.735242
F2 C14 1.364070
F3 C14 1.361484
O4 C11 1.412494
O4 C15 1.359444
O5 C15 1.208286
N6 C10 1.444463
N6 C9 1.341327
N6 C8 1.450504
N7 C19 1.309070
N7 C17 1.328479
C8 C12 1.506934
C8 H20 1.089731
C8 H21 1.094019
C9 C11 1.502905
C9 C13 1.357027
C10 C14 1.513051
C10 H22 1.091073
C10 H23 1.091643
C11 H25 1.091482
C11 H24 1.094149
C12 C17 1.386848
C12 C16 1.390104
C13 H26 1.077944
C13 C15 1.438751
C14 H27 1.091351
C16 C18 1.382550
C16 H28 1.083013
C17 H29 1.085163
C18 H30 1.080555
C18 C19 1.386128

Solvation input

CPCM Dielectric -0.05166836Eh

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 -1383.88193346 Eh
Nuclear Repulsion 1558.89607970 Eh
Electronic Energy -2942.77801316 Eh
One Electron Energy -4995.40095919 Eh
Two Electron Energy 2052.62294603 Eh
Potential Energy -2763.46427666 Eh
Kinetic Energy 1379.58234320 Eh
Virial Ratio 2.00311659
Dispersion correction -0.014975948 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.91586 7.36891 0.45306
y 7.58302 -2.99943 4.58360
z 4.47835 -1.59178 2.88657
μ [Debye] 13.81647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88193346 Eh
Final Single Point Energy -1383.89690941
CPCM Dielectric -0.05166836 Eh
Nuclear Repulsion 1558.8960797 Eh
Dispersion correction -0.014975948 Eh

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