GENERAL INFO

Title: Flonicamid_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348248
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 1.336905
F2 C10 1.337660
F3 C10 1.331720
O4 C11 1.215263
N5 C11 1.345649
N5 C15 1.437222
N5 H19 1.009702
N6 C13 1.322860
N6 C14 1.324886
N7 C16 1.149006
C8 C9 1.391676
C8 C12 1.385327
C8 C10 1.504947
C9 C13 1.390365
C9 C11 1.500379
C12 H17 1.080852
C12 C14 1.385868
C13 H18 1.084618
C14 H20 1.083363
C15 H21 1.089941
C15 C16 1.464036
C15 H22 1.089507

Solvation input

CPCM Dielectric -0.03752031Eh

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 -885.70179221 Eh
Nuclear Repulsion 1121.30377511 Eh
Electronic Energy -2007.00556732 Eh
One Electron Energy -3440.12906165 Eh
Two Electron Energy 1433.12349433 Eh
Potential Energy -1768.13109356 Eh
Kinetic Energy 882.42930135 Eh
Virial Ratio 2.00370850
Dispersion correction -0.009672978 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.75903 -1.87461 -1.11557
y 9.78999 -9.35880 0.43120
z 7.44336 -5.08097 2.36238
μ [Debye] 6.73038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.70179221 Eh
Final Single Point Energy -885.71146519
CPCM Dielectric -0.03752031 Eh
Nuclear Repulsion 1121.30377511 Eh
Dispersion correction -0.009672978 Eh

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