GENERAL INFO

Title: Flonicamid_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348251
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 1.337876
F2 C10 1.331114
F3 C10 1.332316
O4 C11 1.205144
N5 C11 1.358447
N5 C15 1.436937
N5 H19 1.006012
N6 C13 1.318760
N6 C14 1.324523
N7 C16 1.148887
C8 C12 1.388811
C8 C10 1.505283
C8 C9 1.387936
C9 C13 1.395359
C9 C11 1.503820
C12 C14 1.383049
C12 H17 1.081580
C13 H18 1.085189
C14 H20 1.083468
C15 H22 1.089973
C15 H21 1.091872
C15 C16 1.464529

Total SCF energy

Value Units
Total Energy -885.67760216 Eh
Nuclear Repulsion 1095.18001443 Eh
Electronic Energy -1980.85761659 Eh
One Electron Energy -3387.77546061 Eh
Two Electron Energy 1406.91784402 Eh
Potential Energy -1768.15281238 Eh
Kinetic Energy 882.47521022 Eh
Virial Ratio 2.00362887
Dispersion correction -0.008918329 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.59822 -6.59047 -0.99225
y 8.68517 -9.70139 -1.01622
z -3.38359 2.49082 -0.89276
μ [Debye] 4.26409

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.67760216 Eh
Final Single Point Energy -885.68652049
Nuclear Repulsion 1095.18001443 Eh
Dispersion correction -0.008918329 Eh

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