GENERAL INFO

Title: Flupyradifurone_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352845
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 1.735000
F2 C14 1.360889
F3 C14 1.363637
O4 C15 1.359925
O4 C11 1.411698
O5 C15 1.207842
N6 C8 1.451330
N6 C10 1.445725
N6 C9 1.340188
N7 C17 1.328436
N7 C19 1.309743
C8 C12 1.506893
C8 H20 1.089714
C8 H21 1.093871
C9 C11 1.502635
C9 C13 1.356452
C10 H22 1.090926
C10 C14 1.514261
C10 H23 1.091710
C11 H24 1.093742
C11 H25 1.092821
C12 C17 1.387415
C12 C16 1.389755
C13 C15 1.438719
C13 H26 1.078048
C14 H27 1.091253
C16 C18 1.382907
C16 H28 1.083524
C17 H29 1.084570
C18 C19 1.385200
C18 H30 1.080751

Solvation input

CPCM Dielectric -0.05082546Eh

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 -1383.88218469 Eh
Nuclear Repulsion 1543.11018882 Eh
Electronic Energy -2926.99237351 Eh
One Electron Energy -4963.34101755 Eh
Two Electron Energy 2036.34864404 Eh
Potential Energy -2763.46973232 Eh
Kinetic Energy 1379.58754763 Eh
Virial Ratio 2.00311299
Dispersion correction -0.014710376 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.81984 7.67541 0.85558
y 3.80598 -0.34480 3.46118
z -3.26394 2.57181 -0.69213
μ [Debye] 9.23160

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88218469 Eh
Final Single Point Energy -1383.89689507
CPCM Dielectric -0.05082546 Eh
Nuclear Repulsion 1543.11018882 Eh
Dispersion correction -0.014710376 Eh

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