GENERAL INFO

Title: Flonicamid_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348240
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 1.335747
F2 C10 1.332884
F3 C10 1.335936
O4 C11 1.220376
N5 C11 1.338968
N5 C15 1.438610
N5 H19 1.009331
N6 C14 1.327390
N6 C13 1.322790
N7 C16 1.150906
C8 C12 1.387476
C8 C10 1.501988
C8 C9 1.388060
C9 C13 1.392369
C9 C11 1.500369
C12 C14 1.382327
C12 H17 1.081735
C13 H18 1.083853
C14 H20 1.082401
C15 H22 1.091485
C15 H21 1.088659
C15 C16 1.462541

Solvation input

CPCM Dielectric -0.04836472Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -885.70205133 Eh
Nuclear Repulsion 1101.99569913 Eh
Electronic Energy -1987.69775046 Eh
One Electron Energy -3401.48694171 Eh
Two Electron Energy 1413.78919124 Eh
Potential Energy -1768.12584511 Eh
Kinetic Energy 882.42379378 Eh
Virial Ratio 2.00371506
Dispersion correction -0.009103129 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.89572 -6.98444 -1.08872
y 8.08742 -9.83769 -1.75027
z -6.02468 3.25700 -2.76767
μ [Debye] 8.77151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.70205133 Eh
Final Single Point Energy -885.71115446
CPCM Dielectric -0.04836472 Eh
Nuclear Repulsion 1101.99569913 Eh
Dispersion correction -0.009103129 Eh

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