GENERAL INFO

Title: Flupyradifurone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352850
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 1.734635
F2 C14 1.362917
F3 C14 1.361859
O4 C11 1.411845
O4 C15 1.358937
O5 C15 1.208384
N6 C10 1.444850
N6 C9 1.341103
N6 C8 1.452324
N7 C17 1.329480
N7 C19 1.308186
C8 H21 1.091954
C8 C12 1.505171
C8 H20 1.090650
C9 C11 1.504570
C9 C13 1.358385
C10 H22 1.091237
C10 H23 1.091940
C10 C14 1.517796
C11 H25 1.091401
C11 H24 1.093734
C12 C16 1.393485
C12 C17 1.386452
C13 H26 1.078207
C13 C15 1.437377
C14 H27 1.090201
C16 H28 1.082853
C16 C18 1.381409
C17 H29 1.084920
C18 H30 1.080594
C18 C19 1.387664

Solvation input

CPCM Dielectric -0.04772229Eh

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 -1383.88149915 Eh
Nuclear Repulsion 1569.67217279 Eh
Electronic Energy -2953.55367193 Eh
One Electron Energy -5016.15394937 Eh
Two Electron Energy 2062.60027744 Eh
Potential Energy -2763.45961510 Eh
Kinetic Energy 1379.57811595 Eh
Virial Ratio 2.00311935
Dispersion correction -0.015430873 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.71907 13.68106 0.96199
y 0.44918 2.00687 2.45605
z 9.69705 -7.77807 1.91898
μ [Debye] 8.29113

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88149915 Eh
Final Single Point Energy -1383.89693002
CPCM Dielectric -0.04772229 Eh
Nuclear Repulsion 1569.67217279 Eh
Dispersion correction -0.015430873 Eh

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