GENERAL INFO

Title: Flonicamid_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348246
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 1.333927
F2 C10 1.334679
F3 C10 1.335867
O4 C11 1.216979
N5 H19 1.009224
N5 C15 1.436322
N5 C11 1.345039
N6 C14 1.323197
N6 C13 1.324076
N7 C16 1.148779
C8 C12 1.383989
C8 C10 1.506797
C8 C9 1.393575
C9 C13 1.390616
C9 C11 1.496343
C12 C14 1.387383
C12 H17 1.080799
C13 H18 1.084513
C14 H20 1.083419
C15 H22 1.090339
C15 H21 1.089347
C15 C16 1.465587

Solvation input

CPCM Dielectric -0.04037398Eh

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 -885.70337407 Eh
Nuclear Repulsion 1111.81829989 Eh
Electronic Energy -1997.52167396 Eh
One Electron Energy -3421.75039638 Eh
Two Electron Energy 1424.22872243 Eh
Potential Energy -1768.13642357 Eh
Kinetic Energy 882.43304951 Eh
Virial Ratio 2.00370603
Dispersion correction -0.009062187 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.84698 -4.42302 -0.57605
y 14.23102 -11.23968 2.99134
z -2.44099 3.10241 0.66143
μ [Debye] 7.92350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -885.70337407 Eh
Final Single Point Energy -885.71243625
CPCM Dielectric -0.04037398 Eh
Nuclear Repulsion 1111.81829989 Eh
Dispersion correction -0.009062187 Eh

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