## FOON

 F3 | O1 - O2 \ || N4
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=-0.176
O2 charge= 0.206
F3 charge=-0.098
N4 charge= 0.069
with a dipole moment of 3.00462 Debye

## Bond Lengths:

between O1 and O2: distance=1.981 ang___ between O1 and F3: distance=1.425 ang___
between O1 and N4: distance=2.730 ang___ between O2 and N4: distance=1.137 ang___

## Bond Angles:

for F3-O1-O2: angle=102.3 deg___ for N4-O2-O1: angle=119.7 deg___

## Bond Orders (Mulliken):

between O1 and O2: order=0.250___ between O1 and F3: order=0.689___
between O1 and N4: order=0.324___ between O2 and N4: order=2.209___

## 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-F3 with 1.9950 electrons
__has 35.59% O 1 character in a s0.21 p3 hybrid
__has 64.41% F 3 character in a s0.39 p3 hybrid

2. A bonding orbital for O2-N4 with 1.9998 electrons
__has 72.06% O 2 character in a p-pi orbital ( 99.71% p 0.29% d)
__has 27.94% N 4 character in a p-pi orbital ( 99.08% p 0.92% d)

3. A bonding orbital for O2-N4 with 1.9986 electrons
__has 59.95% O 2 character in a sp2.05 hybrid
__has 40.05% N 4 character in a sp2.61 hybrid

4. A bonding orbital for O2-N4 with 1.9973 electrons
__has 54.48% O 2 character in a p3 hybrid
__has 45.52% N 4 character in a p3 hybrid

9. A lone pair orbital for O1 with 1.9989 electrons

10. A lone pair orbital for O1 with 1.9915 electrons
__made from a p-pi orbital ( 99.99% p)

11. A lone pair orbital for O1 with 1.5999 electrons
__made from a s0.09 p3 hybrid

12. A lone pair orbital for O2 with 1.9955 electrons

13. A lone pair orbital for F3 with 1.9995 electrons

14. A lone pair orbital for F3 with 1.9988 electrons
__made from a p-pi orbital ( 99.99% p)

15. A lone pair orbital for F3 with 1.9770 electrons

16. A lone pair orbital for N4 with 1.9973 electrons

96. A antibonding orbital for O2-N4 with 0.4125 electrons
__has 45.52% O 2 character in a p3 hybrid
__has 54.48% N 4 character in a p3 hybrid

-With core pairs on: O 1 O 2 F 3 N 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 lone pair donor orbital, 9, for O1 with the third antibonding acceptor orbital, 96, for O2-N4 is 13.5 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O1 with the antibonding acceptor orbital, 94, for O2-N4 is 6.65 kJ/mol.

The interaction of the third lone pair donor orbital, 11, for O1 with the second antibonding acceptor orbital, 95, for O2-N4 is 2.80 kJ/mol.

The interaction of the third lone pair donor orbital, 11, for O1 with the third antibonding acceptor orbital, 96, for O2-N4 is 483. 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 ----- 3.984

19 ----- -2.551

18 ----- -4.877

17 ----- -5.607

16 -^-v- -6.545

15 -^-v- -6.851

14 -^-v- -10.77
13 -^-v- -10.86

12 -^-v- -12.50

11 -^-v- -13.28

10 -^-v- -14.86
9 -^-v- -14.87

8 -^-v- -18.09

7 -^-v- -21.91

6 -^-v- -30.63

5 -^-v- -33.70

4 -^-v- -382.7

3 -^-v- -508.7

2 -^-v- -512.9

1 -^-v- -656.7

## 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 = -304.9224864515 Hartrees