GENERAL INFO

Title: Flonicamid_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348244
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 1.334701
F2 C10 1.336657
F3 C10 1.334211
O4 C11 1.216814
N5 C15 1.437180
N5 H19 1.008997
N5 C11 1.345261
N6 C13 1.324312
N6 C14 1.322992
N7 C16 1.148672
C8 C12 1.383650
C8 C10 1.506727
C8 C9 1.393990
C9 C13 1.390081
C9 C11 1.495949
C12 C14 1.387641
C12 H17 1.080590
C13 H18 1.084500
C14 H20 1.083392
C15 H21 1.089556
C15 H22 1.088270
C15 C16 1.464300

Solvation input

CPCM Dielectric -0.04027662Eh

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 -885.70329286 Eh
Nuclear Repulsion 1113.74193215 Eh
Electronic Energy -1999.44522501 Eh
One Electron Energy -3425.63514175 Eh
Two Electron Energy 1426.18991673 Eh
Potential Energy -1768.14155535 Eh
Kinetic Energy 882.43826249 Eh
Virial Ratio 2.00370001
Dispersion correction -0.009134190 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.52611 -4.24184 -0.71573
y 14.36535 -11.57485 2.79050
z -0.84257 -0.33314 -1.17572
μ [Debye] 7.90881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.70329286 Eh
Final Single Point Energy -885.71242705
CPCM Dielectric -0.04027662 Eh
Nuclear Repulsion 1113.74193215 Eh
Dispersion correction -0.009134190 Eh

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