GENERAL INFO

Title: Flupyradifurone_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352836
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 1.735116
F2 C14 1.360353
F3 C14 1.365864
O4 C11 1.411993
O4 C15 1.359441
O5 C15 1.208950
N6 C10 1.444659
N6 C9 1.341660
N6 C8 1.450890
N7 C19 1.309873
N7 C17 1.327197
C8 H20 1.092647
C8 H21 1.089426
C8 C12 1.508140
C9 C11 1.502191
C9 C13 1.357530
C10 C14 1.510853
C10 H23 1.091418
C10 H22 1.091486
C11 H24 1.092924
C11 H25 1.093664
C12 C17 1.387965
C12 C16 1.390055
C13 H26 1.077664
C13 C15 1.437084
C14 H27 1.091311
C16 H28 1.082979
C16 C18 1.383830
C17 H29 1.085167
C18 H30 1.080736
C18 C19 1.385522

Solvation input

CPCM Dielectric -0.05107889Eh

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 -1383.88126236 Eh
Nuclear Repulsion 1552.99252823 Eh
Electronic Energy -2936.87379059 Eh
One Electron Energy -4983.17506833 Eh
Two Electron Energy 2046.30127774 Eh
Potential Energy -2763.46595233 Eh
Kinetic Energy 1379.58468997 Eh
Virial Ratio 2.00311440
Dispersion correction -0.014909024 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.89401 7.06232 2.16831
y 4.76458 -1.38056 3.38403
z -2.41323 1.38236 -1.03087
μ [Debye] 10.54645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1383.88126236 Eh
Final Single Point Energy -1383.89617138
CPCM Dielectric -0.05107889 Eh
Nuclear Repulsion 1552.99252823 Eh
Dispersion correction -0.014909024 Eh

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