FNO

F3
\
N1 = O2
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

N1 charge= 0.148
O2 charge= 0.075
F3 charge=-0.224
with a dipole moment of 1.85334 Debye

Bond Lengths:

between N1 and O2: distance=1.150 ang___ between N1 and F3: distance=1.583 ang___
between O2 and F3: distance=2.255 ang___

Bond Angles:

for F3-N1-O2: angle=110.1 deg___

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Bond Orders (Mulliken):

between N1 and O2: order=2.016___ between N1 and F3: order=0.612___
between O2 and F3: order=0.062___

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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 N1-O2 with 1.9997 electrons
__has 37.95% N 1 character in a p-pi orbital ( 99.36% p 0.64% d)
__has 62.05% O 2 character in a p-pi orbital ( 99.67% p 0.33% d)

2. A bonding orbital for N1-O2 with 1.9968 electrons
__has 42.03% N 1 character in a sp2.45 hybrid
__has 57.97% O 2 character in a sp2.13 hybrid

3. A bonding orbital for N1-F3 with 1.9954 electrons
__has 28.92% N 1 character in a s0.18 p3 hybrid
__has 71.08% F 3 character in a s0.27 p3 hybrid

7. A lone pair orbital for N1 with 1.9977 electrons
__made from a sp0.49 hybrid

8. A lone pair orbital for O2 with 1.9930 electrons
__made from a sp0.46 hybrid

9. A lone pair orbital for O2 with 1.7761 electrons
__made from a p3 hybrid

10. A lone pair orbital for F3 with 1.9990 electrons
__made from a sp0.18 hybrid

11. A lone pair orbital for F3 with 1.9940 electrons
__made from a s0.22 p3 hybrid

12. A lone pair orbital for F3 with 1.9677 electrons
__made from a p-pi orbital ( 99.99% p)

72. A antibonding orbital for N1-F3 with 0.2154 electrons
__has 71.08% N 1 character in a s0.18 p3 hybrid
__has 28.92% F 3 character in a s0.27 p3 hybrid

-With core pairs on: N 1 O 2 F 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 second lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 72, for N1-F3 is 509. kJ/mol.

The interaction of the third lone pair donor orbital, 12, for F3 with the antibonding acceptor orbital, 70, for N1-O2 is 52.4 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 ----- 5.936

15 ----- 4.230


14 ----- -2.679


13 ----- -5.313


12 -^-v- -8.601

11 -^-v- -9.194

10 -^-v- -9.626


9 -^-v- -13.45

8 -^-v- -14.39

7 -^-v- -14.67


6 -^-v- -17.77


5 -^-v- -28.40


4 -^-v- -33.09


3 -^-v- -383.8


2 -^-v- -511.1


1 -^-v- -655.6

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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 = -229.8227235022 Hartrees

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