## cyclic N2O high energy isomer

 N3 / || O1 - N2
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=-0.158
N2 charge= 0.079
N3 charge= 0.079
with a dipole moment of 1.07264 Debye

## Bond Lengths:

between O1 and N2: distance=1.547 ang___ between O1 and N3: distance=1.551 ang___
between N2 and N3: distance=1.201 ang___

## Bond Angles:

for N3-O1-N2: angle=45.62 deg___

## Bond Orders (Mulliken):

between O1 and N2: order=0.671___ between O1 and N3: order=0.670___
between N2 and N3: order=2.217___

## 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-N2 with 1.9067 electrons
__has 59.36% O 1 character in a s0.12 p3 hybrid
__has 40.64% N 2 character in a s0.19 p3 hybrid

2. A bonding orbital for O1-N3 with 1.9061 electrons
__has 59.51% O 1 character in a s0.12 p3 hybrid
__has 40.49% N 3 character in a s0.18 p3 hybrid

3. A bonding orbital for N2-N3 with 1.9988 electrons
__has 49.91% N 2 character in a p-pi orbital ( 99.50% p 0.50% d)
__has 50.09% N 3 character in a p-pi orbital ( 99.50% p 0.50% d)

4. A bonding orbital for N2-N3 with 1.9970 electrons
__has 50.02% N 2 character in a sp2.34 hybrid
__has 49.98% N 3 character in a sp2.34 hybrid

8. A lone pair orbital for O1 with 1.9982 electrons

9. A lone pair orbital for O1 with 1.9979 electrons
__made from a p-pi orbital ( 99.97% p)

10. A lone pair orbital for N2 with 1.9908 electrons

11. A lone pair orbital for N3 with 1.9910 electrons

-With core pairs on: O 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 O1-N2 with the antibonding acceptor orbital, 70, for O1-N3 is 237. kJ/mol.

The interaction of bonding donor orbital, 2, for O1-N3 with the antibonding acceptor orbital, 69, for O1-N2 is 239. 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.

15 ----- 3.990

14 ----- -1.877

13 ----- -3.445

12 ----- -4.308

11 -^-v- -7.166

10 -^-v- -9.315

9 -^-v- -11.04

8 -^-v- -13.10
7 -^-v- -13.17

6 -^-v- -15.89

5 -^-v- -22.51

4 -^-v- -31.13

3 -^-v- -381.9
2 -^-v- -381.9

1 -^-v- -509.1

## 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 = -184.6372261254 Hartrees