FON

N3
| \\
F2 - O1
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

O1 charge= 0.258
F2 charge=-0.401
N3 charge= 0.142
with a dipole moment of 3.89595 Debye

Bond Lengths:

between O1 and F2: distance=1.842 ang___ between O1 and N3: distance=1.123 ang___
between F2 and N3: distance=2.559 ang___

Bond Angles:

for N3-O1-F2: angle=117.2 deg___

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Bond Orders (Mulliken):

between O1 and F2: order=0.205___ between O1 and N3: order=2.339___
between F2 and N3: order=0.256___

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Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for O1-N3 with 1.9998 electrons
__has 71.39% O 1 character in a p-pi orbital ( 99.69% p 0.31% d)
__has 28.61% N 3 character in a p-pi orbital ( 99.07% p 0.93% d)

2. A bonding orbital for O1-N3 with 1.9971 electrons
__has 56.85% O 1 character in a s0.67 p3 hybrid
__has 43.15% N 3 character in a s0.83 p3 hybrid

3. A bonding orbital for O1-N3 with 1.9964 electrons
__has 57.41% O 1 character in a s0.56 p3 hybrid
__has 42.59% N 3 character in a s0.22 p3 hybrid

7. A lone pair orbital for O1 with 1.9950 electrons
__made from a sp0.50 hybrid

8. A lone pair orbital for F2 with 1.9994 electrons
__made from a sp0.25 hybrid

9. A lone pair orbital for F2 with 1.9978 electrons
__made from a s0.66 p3 hybrid

10. A lone pair orbital for F2 with 1.9913 electrons
__made from a p-pi orbital (100.00% p)

11. A lone pair orbital for F2 with 1.6836 electrons
__made from a s0.07 p3 hybrid

12. A lone pair orbital for N3 with 1.9975 electrons
__made from a sp0.37 hybrid

71. A antibonding orbital for O1-N3 with 0.1013 electrons
__has 43.15% O 1 character in a s0.67 p3 hybrid
__has 56.85% N 3 character in a s0.83 p3 hybrid

72. A antibonding orbital for O1-N3 with 0.2117 electrons
__has 42.59% O 1 character in a s0.56 p3 hybrid
__has 57.41% N 3 character in a s0.22 p3 hybrid

-With core pairs on: O 1 F 2 N 3 -

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Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of the third antibonding donor orbital, 72, for O1-N3 with the second antibonding acceptor orbital, 71, for O1-N3 is 301. kJ/mol.

The interaction of lone pair donor orbital, 8, for F2 with the second antibonding acceptor orbital, 71, for O1-N3 is 7.94 kJ/mol.

The interaction of lone pair donor orbital, 8, for F2 with the third antibonding acceptor orbital, 72, for O1-N3 is 5.77 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for F2 with the second antibonding acceptor orbital, 71, for O1-N3 is 8.40 kJ/mol.

The interaction of the third lone pair donor orbital, 10, for F2 with the antibonding acceptor orbital, 70, for O1-N3 is 9.66 kJ/mol.

The interaction of 4th lone pair donor orbital, 11, for F2 with the second antibonding acceptor orbital, 71, for O1-N3 is 66.5 kJ/mol.

The interaction of 4th lone pair donor orbital, 11, for F2 with the third antibonding acceptor orbital, 72, for O1-N3 is 147. kJ/mol.

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Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

16 ----- 5.454

15 ----- 3.898


14 ----- -5.175

13 ----- -6.047


12 -^-v- -7.580

11 -^-v- -7.781

10 -^-v- -7.946


9 -^-v- -13.80


8 -^-v- -15.46

7 -^-v- -15.61


6 -^-v- -18.56


5 -^-v- -26.10


4 -^-v- -34.68


3 -^-v- -383.4


2 -^-v- -513.8


1 -^-v- -653.6

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Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -229.7704019605 Hartrees

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