GENERAL INFO

Title: Flupyradifurone_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352835
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 1.734667
F2 C14 1.360047
F3 C14 1.365179
O4 C11 1.412519
O4 C15 1.359369
O5 C15 1.208618
N6 C10 1.445655
N6 C9 1.341138
N6 C8 1.448621
N7 C17 1.330715
N7 C19 1.307533
C8 C12 1.507609
C8 H21 1.090254
C8 H20 1.091277
C9 C13 1.357191
C9 C11 1.502906
C10 H22 1.092115
C10 C14 1.508973
C10 H23 1.091990
C11 H24 1.093327
C11 H25 1.093325
C12 C16 1.392232
C12 C17 1.386356
C13 C15 1.436944
C13 H26 1.077618
C14 H27 1.091509
C16 H28 1.083586
C16 C18 1.380369
C17 H29 1.084183
C18 H30 1.080504
C18 C19 1.386989

Solvation input

CPCM Dielectric -0.05069733Eh

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 -1383.88217182 Eh
Nuclear Repulsion 1548.05821257 Eh
Electronic Energy -2931.94038439 Eh
One Electron Energy -4973.39950095 Eh
Two Electron Energy 2041.45911656 Eh
Potential Energy -2763.47338073 Eh
Kinetic Energy 1379.59120890 Eh
Virial Ratio 2.00311031
Dispersion correction -0.014663699 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.24842 7.38831 3.13990
y 3.43040 -0.20156 3.22884
z 3.74071 -2.19333 1.54737
μ [Debye] 12.10459

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88217182 Eh
Final Single Point Energy -1383.89683552
CPCM Dielectric -0.05069733 Eh
Nuclear Repulsion 1548.05821257 Eh
Dispersion correction -0.014663699 Eh

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