## FNO2

 O3 \\ N1 = O2 / F4
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= 0.713
O2 charge=-0.223
O3 charge=-0.223
F4 charge=-0.267
with a dipole moment of 1.02583 Debye

## Bond Lengths:

between N1 and O2: distance=1.194 ang___ between N1 and O3: distance=1.194 ang___
between N1 and F4: distance=1.547 ang___

## Bond Angles:

for O3-N1-O2: angle=137.2 deg___ for F4-N1-O2: angle=111.2 deg___

## Bond Orders (Mulliken):

between N1 and O2: order=1.672___ between N1 and O3: order=1.670___
between N1 and F4: order=0.854___

## 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 1.9925 electrons
__has 50.71% N 1 character in a sp1.43 hybrid
__has 49.29% O 2 character in a s0.90 p3 hybrid

2. A bonding orbital for N1-O2 with 1.9979 electrons
__has 34.03% N 1 character in a p-pi orbital ( 99.57% p 0.43% d)
__has 65.97% O 2 character in a p-pi orbital ( 99.79% p 0.21% d)

3. A bonding orbital for N1-O3 with 1.9925 electrons
__has 50.71% N 1 character in a sp1.43 hybrid
__has 49.29% O 3 character in a s0.90 p3 hybrid

4. A bonding orbital for N1-F4 with 1.9868 electrons
__has 39.19% N 1 character in a s0.68 p3 hybrid
__has 60.81% F 4 character in a s0.23 p3 hybrid

9. A lone pair orbital for O2 with 1.9785 electrons

10. A lone pair orbital for O2 with 1.8147 electrons

11. A lone pair orbital for O3 with 1.9785 electrons

12. A lone pair orbital for O3 with 1.8142 electrons

13. A lone pair orbital for O3 with 1.4945 electrons
__made from a p-pi orbital ( 99.80% p 0.20% d)

14. A lone pair orbital for F4 with 1.9950 electrons

15. A lone pair orbital for F4 with 1.9931 electrons

16. A lone pair orbital for F4 with 1.9762 electrons
__made from a p-pi orbital ( 99.99% p)

94. A antibonding orbital for N1-O2 with 0.5157 electrons
__has 65.97% N 1 character in a p-pi orbital ( 99.57% p 0.43% d)
__has 34.03% O 2 character in a p-pi orbital ( 99.79% p 0.21% d)

96. A antibonding orbital for N1-F4 with 0.3219 electrons
__has 60.81% N 1 character in a s0.68 p3 hybrid
__has 39.19% F 4 character in a s0.23 p3 hybrid

-With core pairs on: N 1 O 2 O 3 F 4 -

#### 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 bonding donor orbital, 2, for N1-O2 with the third lone pair acceptor orbital, 13, for O3 is 56.7 kJ/mol.

The interaction of the second bonding donor orbital, 2, for N1-O2 with the second antibonding acceptor orbital, 94, for N1-O2 is 25.8 kJ/mol.

The interaction of lone pair donor orbital, 9, for O2 with the antibonding acceptor orbital, 95, for N1-O3 is 48.9 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 95, for N1-O3 is 60.9 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 96, for N1-F4 is 341. kJ/mol.

The interaction of lone pair donor orbital, 11, for O3 with the antibonding acceptor orbital, 93, for N1-O2 is 48.9 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O3 with the antibonding acceptor orbital, 93, for N1-O2 is 60.9 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O3 with the antibonding acceptor orbital, 96, for N1-F4 is 342. kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O3 with the second antibonding acceptor orbital, 94, for N1-O2 is 1245 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for F4 with the second antibonding acceptor orbital, 94, for N1-O2 is 45.1 kJ/mol.

## 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.

20 ----- 5.064

19 ----- 2.814

18 ----- -3.663

17 ----- -4.510

16 -^-v- -8.968

15 -^-v- -10.18
14 -^-v- -10.19 13 -^-v- -10.19

12 -^-v- -10.68

11 -^-v- -14.85

10 -^-v- -15.69
9 -^-v- -15.74

8 -^-v- -17.60

7 -^-v- -29.26

6 -^-v- -29.78

5 -^-v- -33.87

4 -^-v- -386.4

3 -^-v- -510.1 2 -^-v- -510.1

1 -^-v- -656.5

## 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 = -305.0411367782 Hartrees