## N33+ ion triplet state

 N3 - N1 - N2
The ion charge is 3. The multiplicity is 3.

## Atomic Charges and Dipole Moment

N1 charge= 0.377
N2 charge= 1.311
N3 charge= 1.311
with a dipole moment of 0.00019 Debye

## Bond Lengths:

between N1 and N2: distance=1.256 ang___ between N1 and N3: distance=1.256 ang___
between N2 and N3: distance=2.513 ang___

## Bond Angles:

for N3-N1-N2: angle=179.9 deg___

## Bond Orders (Mulliken):

between N1 and N2: order=1.450___ between N1 and N3: order=1.479___
between N2 and N3: order=1.204___

## 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 0.9997 electrons
__has 58.09% N 1 character in a sp1.00 hybrid
__has 41.91% N 2 character in a s0.81 p3 hybrid

2. A bonding orbital for N1-N2 with 0.7958 electrons
__has 74.34% N 1 character in a p-pi orbital (100.00% p)
__has 25.66% N 2 character in a p-pi orbital ( 99.50% p 0.50% d)

3. A bonding orbital for N1-N3 with 0.9997 electrons
__has 58.09% N 1 character in a sp1.00 hybrid
__has 41.91% N 3 character in a s0.81 p3 hybrid

7. A lone pair orbital for N1 with 0.2120 electrons
__made from a p-pi orbital (100.00% p)

8. A lone pair orbital for N2 with 0.9947 electrons

9. A lone pair orbital for N2 with 0.8928 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)

10. A lone pair orbital for N3 with 0.9947 electrons

11. A lone pair orbital for N3 with 0.8928 electrons
__made from a p-pi orbital ( 99.86% p 0.14% d)

12. A lone pair orbital for N3 with 0.2042 electrons
__made from a p-pi orbital ( 99.50% p 0.50% d)

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

#### Up Electrons

1. A bonding orbital for N1-N2 with 0.9348 electrons
__has 65.04% N 1 character in a sp1.00 hybrid
__has 34.96% N 2 character in a sp1.66 hybrid

2. A bonding orbital for N1-N2 with 0.9431 electrons
__has 93.97% N 1 character in a p-pi orbital (100.00% p)
__has 6.03% N 2 character in a p-pi orbital ( 98.80% p 1.20% d)

3. A bonding orbital for N1-N2 with 0.9163 electrons
__has 90.87% N 1 character in a p-pi orbital (100.00% p)
__has 9.13% N 2 character in a p-pi orbital ( 98.92% p 1.08% d)

4. A bonding orbital for N1-N3 with 0.9348 electrons
__has 65.04% N 1 character in a sp1.00 hybrid
__has 34.96% N 3 character in a sp1.66 hybrid

5. A bonding orbital for N2-N3 with 0.8115 electrons
__has 50.00% N 2 character in a sp0.59 hybrid
__has 50.00% N 3 character in a sp0.59 hybrid

72. A antibonding orbital for N2-N3 with 0.1190 electrons
__has 50.00% N 2 character in a sp0.59 hybrid
__has 50.00% N 3 character in a sp0.59 hybrid

-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 antibonding acceptor orbital, 72, for N2-N3 is 170. kJ/mol.

The interaction of the second bonding donor orbital, 2, for N1-N2 with the second lone pair acceptor orbital, 10, for N3 is 147. kJ/mol.

The interaction of the third bonding donor orbital, 3, for N1-N2 with the lone pair acceptor orbital, 9, for N3 is 198. kJ/mol.

The interaction of bonding donor orbital, 4, for N1-N3 with the antibonding acceptor orbital, 72, for N2-N3 is 170. kJ/mol.

The interaction of bonding donor orbital, 5, for N2-N3 with the antibonding acceptor orbital, 68, for N1-N2 is 179. kJ/mol.

The interaction of bonding donor orbital, 5, for N2-N3 with the antibonding acceptor orbital, 71, for N1-N3 is 179. kJ/mol.

The interaction of lone pair donor orbital, 9, for N3 with the third antibonding acceptor orbital, 70, for N1-N2 is 22.9 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.

14 ----- -28.48

13 ----- -32.27
12 ----- -32.31

11 ----- -38.03
10 -^--- -38.09

9 -^--- -41.78
8 -^-v- -41.82
7 -^-v- -41.85

6 -^-v- -43.27

5 -^-v- -55.27

4 -^-v- -58.30

3 -^-v- -413.2

2 -^-v- -415.7 1 -^-v- -415.7

## 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 = -161.6874190781 Hartrees