GENERAL INFO

Title: Flonicamid_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348245
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H6F3N3O
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
F1 C10 1.336633
F2 C10 1.332840
F3 C10 1.335750
O4 C11 1.215610
N5 C11 1.343835
N5 C15 1.437161
N5 H19 1.009543
N6 C13 1.320886
N6 C14 1.326428
N7 C16 1.148939
C8 C12 1.388488
C8 C10 1.503746
C8 C9 1.388503
C9 C13 1.394005
C9 C11 1.502818
C12 C14 1.382758
C12 H17 1.081913
C13 H18 1.084782
C14 H20 1.083204
C15 H22 1.089585
C15 H21 1.090874
C15 C16 1.463650

Solvation input

CPCM Dielectric -0.03689006Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -885.70070390 Eh
Nuclear Repulsion 1096.73394474 Eh
Electronic Energy -1982.43464864 Eh
One Electron Energy -3390.57235956 Eh
Two Electron Energy 1408.13771092 Eh
Potential Energy -1768.12792852 Eh
Kinetic Energy 882.42722462 Eh
Virial Ratio 2.00370963
Dispersion correction -0.008992660 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.17702 -6.41401 -1.23699
y 8.34738 -10.02748 -1.68010
z -3.40093 1.92284 -1.47809
μ [Debye] 6.49907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.7007039 Eh
Final Single Point Energy -885.70969656
CPCM Dielectric -0.03689006 Eh
Nuclear Repulsion 1096.73394474 Eh
Dispersion correction -0.008992660 Eh

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