## N3 quartet*

 N3 \ N1 - N2
The multiplicity is 4.

## Atomic Charges and Dipole Moment

N1 charge= 0.142
N2 charge=-0.070
N3 charge=-0.071
with a dipole moment of 0.30058 Debye

## Bond Lengths:

between N1 and N2: distance=1.277 ang___ between N1 and N3: distance=1.278 ang___
between N2 and N3: distance=2.210 ang___

## Bond Angles:

for N3-N1-N2: angle=119.7 deg___

## Bond Orders (Mulliken):

between N1 and N2: order=1.224___ between N1 and N3: order=1.221___
between N2 and N3: order=0.098___

## 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.

The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for N1-N2 with 0.9984 electrons
__has 50.95% N 1 character in a sp2.31 hybrid
__has 49.05% N 2 character in a s0.85 p3 hybrid

2. A bonding orbital for N1-N3 with 0.9984 electrons
__has 50.95% N 1 character in a sp2.32 hybrid
__has 49.05% N 3 character in a s0.85 p3 hybrid

6. A lone pair orbital for N1 with 0.9951 electrons

7. A lone pair orbital for N1 with 0.2762 electrons
__made from a p-pi orbital ( 99.72% p 0.28% d)

8. A lone pair orbital for N2 with 0.9983 electrons

9. A lone pair orbital for N2 with 0.9801 electrons
__made from a s0.17 p3 hybrid

10. A lone pair orbital for N2 with 0.8605 electrons
__made from a p-pi orbital ( 99.83% p 0.17% d)

11. A lone pair orbital for N3 with 0.9983 electrons

12. A lone pair orbital for N3 with 0.9802 electrons
__made from a s0.17 p3 hybrid

13. A lone pair orbital for N3 with 0.8612 electrons
__made from a p-pi orbital ( 99.83% p 0.17% d)

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

#### Up Electrons

1. A bonding orbital for N1-N2 with 0.9680 electrons
__has 66.42% N 1 character in a sp1.03 hybrid
__has 33.58% N 2 character in a s0.85 p3 hybrid

2. A bonding orbital for N1-N2 with 0.9122 electrons
__has 89.78% N 1 character in a s0.16 p3 hybrid
__has 10.22% N 2 character in a s0.16 p3 hybrid

3. A bonding orbital for N1-N2 with 0.9106 electrons
__has 90.14% N 1 character in a p-pi orbital ( 99.81% p 0.19% d)
__has 9.86% N 2 character in a p-pi orbital ( 99.38% p 0.62% d)

4. A bonding orbital for N1-N3 with 0.9954 electrons
__has 62.63% N 1 character in a sp1.14 hybrid
__has 37.37% N 3 character in a sp2.84 hybrid

8. A lone pair orbital for N2 with 0.9951 electrons

9. A lone pair orbital for N3 with 0.9954 electrons

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

#### 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 bonding donor orbital, 1, for N1-N2 with the second antibonding acceptor orbital, 70, for N1-N2 is 135. kJ/mol.

The interaction of the second bonding donor orbital, 2, for N1-N2 with the third lone pair acceptor orbital, 11, for N3 is 188. kJ/mol.

The interaction of the second bonding donor orbital, 2, for N1-N2 with the antibonding acceptor orbital, 69, for N1-N2 is 41.7 kJ/mol.

The interaction of the third bonding donor orbital, 3, for N1-N2 with the second lone pair acceptor orbital, 10, for N3 is 214. 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. Only the spin up electron orbital energies are given.

16 ----- 5.470

15 ----- 4.199
14 ----- 3.944

13 ----- -3.511

12 -^--- -6.286

11 -^--- -7.725

10 -^--- -8.461

9 -^-v- -11.80

8 -^-v- -12.49

7 -^-v- -12.95

6 -^-v- -14.26

5 -^-v- -23.40

4 -^-v- -28.84

3 -^-v- -381.0 2 -^-v- -381.0

1 -^-v- -381.5

## 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 = -164.1288604308 Hartrees

*Note: treat this result with some caution. DFT may or may not do a good job for this excited state.