## NO+...Nsub>2 complex

 O3 \\ N1 N2 - N4
The ion charge is 1.

## Atomic Charges and Dipole Moment

N1 charge= 0.423
N2 charge= 0.050
O3 charge= 0.393
N4 charge= 0.132
with a dipole moment of 4.47332 Debye

## Bond Lengths:

between N1 and N2: distance=2.421 ang___ between N1 and O3: distance=1.092 ang___
between N2 and N4: distance=1.112 ang___

## Bond Angles:

for O3-N1-N2: angle=113.1 deg___ for N4-N2-N1: angle=172.6 deg___

## Bond Orders (Mulliken):

between N1 and N2: order=0.072___ between N1 and O3: order=2.589___
between N2 and N4: order=2.746___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for N1-O3 with 1.9998 electrons
__has 33.85% N 1 character in a p-pi orbital ( 99.14% p 0.86% d)
__has 66.15% O 3 character in a p-pi orbital ( 99.58% p 0.42% d)

2. A bonding orbital for N1-O3 with 1.9960 electrons
__has 35.58% N 1 character in a s0.46 p3 hybrid
__has 64.42% O 3 character in a s0.67 p3 hybrid

3. A bonding orbital for N1-O3 with 1.9953 electrons
__has 35.95% N 1 character in a s0.50 p3 hybrid
__has 64.05% O 3 character in a s0.60 p3 hybrid

4. A bonding orbital for N2-N4 with 1.9997 electrons
__has 53.54% N 2 character in a s0.09 p3 hybrid
__has 46.46% N 4 character in a s0.08 p3 hybrid

5. A bonding orbital for N2-N4 with 1.9995 electrons
__has 53.84% N 2 character in a p-pi orbital ( 99.58% p 0.42% d)
__has 46.16% N 4 character in a p-pi orbital ( 99.45% p 0.55% d)

6. A bonding orbital for N2-N4 with 1.9983 electrons
__has 51.10% N 2 character in a sp1.63 hybrid
__has 48.90% N 4 character in a sp1.77 hybrid

11. A lone pair orbital for N1 with 1.9955 electrons

12. A lone pair orbital for N2 with 1.9698 electrons

13. A lone pair orbital for O3 with 1.9938 electrons

14. A lone pair orbital for N4 with 1.9902 electrons

-With core pairs on: N 1 N 2 O 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, 11, for N1 with the third antibonding acceptor orbital, 96, for N2-N4 is 6.86 kJ/mol.

The interaction of lone pair donor orbital, 12, for N2 with the second antibonding acceptor orbital, 92, for N1-O3 is 12.5 kJ/mol.

The interaction of lone pair donor orbital, 12, for N2 with the third antibonding acceptor orbital, 93, for N1-O3 is 8.07 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.

18 ----- -7.753
17 ----- -7.786

16 ----- -13.46

15 ----- -13.79

14 -^-v- -15.88

13 -^-v- -17.14 12 -^-v- -17.14

11 -^-v- -18.99

10 -^-v- -21.91

9 -^-v- -23.86
8 -^-v- -23.89

7 -^-v- -26.36

6 -^-v- -33.72

5 -^-v- -43.63

4 -^-v- -385.9
3 -^-v- -385.9

2 -^-v- -393.0

1 -^-v- -521.8

## 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 = -239.1616092830 Hartrees