## NO+...O2 complex

 O3 \\ N1 O2 \ O4
The ion charge is 1. The multiplicity is 3.

## Atomic Charges and Dipole Moment

N1 charge= 0.344
O2 charge= 0.108
O3 charge= 0.344
O4 charge= 0.202
with a dipole moment of 2.93011 Debye

## Bond Lengths:

between N1 and O3: distance=1.105 ang___ between O2 and O4: distance=1.205 ang___

## Bond Angles:

for O3-N1-O2: angle=116.8 deg___ for O4-O2-N1: angle=123.1 deg___

## Bond Orders (Mulliken):

between N1 and O3: order=2.598___ between O2 and O4: order=1.775___

## 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. 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-O3 with 0.9999 electrons
__has 32.97% N 1 character in a p-pi orbital ( 99.12% p 0.87% d)
__has 67.03% O 3 character in a p-pi orbital ( 99.61% p 0.39% d)

2. A bonding orbital for N1-O3 with 0.9983 electrons
__has 36.76% N 1 character in a s0.60 p3 hybrid
__has 63.24% O 3 character in a s0.79 p3 hybrid

3. A bonding orbital for N1-O3 with 0.9981 electrons
__has 35.23% N 1 character in a s0.36 p3 hybrid
__has 64.77% O 3 character in a s0.42 p3 hybrid

4. A bonding orbital for O2-O4 with 0.9996 electrons
__has 49.68% O 2 character in a s0.70 p3 hybrid
__has 50.32% O 4 character in a s0.69 p3 hybrid

9. A lone pair orbital for N1 with 0.9988 electrons

10. A lone pair orbital for O2 with 0.9994 electrons

11. A lone pair orbital for O2 with 0.9971 electrons
__made from a p-pi orbital ( 99.98% p)

12. A lone pair orbital for O2 with 0.9925 electrons
__made from a s0.29 p3 hybrid

13. A lone pair orbital for O3 with 0.9972 electrons

14. A lone pair orbital for O4 with 0.9996 electrons

15. A lone pair orbital for O4 with 0.9977 electrons
__made from a p-pi orbital ( 99.97% p)

16. A lone pair orbital for O4 with 0.9969 electrons

-With core pairs on: N 1 O 2 O 3 O 4 -

#### Up Electrons

1. A bonding orbital for N1-O3 with 0.9999 electrons
__has 33.64% N 1 character in a p-pi orbital ( 99.13% p 0.87% d)
__has 66.36% O 3 character in a p-pi orbital ( 99.60% p 0.40% d)

2. A bonding orbital for N1-O3 with 0.9991 electrons
__has 38.97% N 1 character in a s0.94 p3 hybrid
__has 61.03% O 3 character in a sp2.39 hybrid

3. A bonding orbital for N1-O3 with 0.9990 electrons
__has 33.90% N 1 character in a s0.11 p3 hybrid
__has 66.10% O 3 character in a s0.12 p3 hybrid

4. A bonding orbital for O2-O4 with 0.9995 electrons
__has 51.30% O 2 character in a s0.83 p3 hybrid
__has 48.70% O 4 character in a s0.87 p3 hybrid

5. A bonding orbital for O2-O4 with 0.9995 electrons
__has 55.09% O 2 character in a p-pi orbital ( 99.73% p 0.27% d)
__has 44.91% O 4 character in a p-pi orbital ( 99.66% p 0.34% d)

6. A bonding orbital for O2-O4 with 0.9957 electrons
__has 59.16% O 2 character in a s0.08 p3 hybrid
__has 40.84% O 4 character in a s0.06 p3 hybrid

11. A lone pair orbital for N1 with 0.9984 electrons

12. A lone pair orbital for O2 with 0.9969 electrons

13. A lone pair orbital for O3 with 0.9972 electrons

14. A lone pair orbital for O4 with 0.9986 electrons

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

## 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.

20 ----- -1.924

19 ----- -3.535

18 ----- -12.77

17 ----- -12.96

16 -^--- -13.41

15 -^--- -13.62

14 -^-v- -20.17
13 -^-v- -20.24 12 -^-v- -20.25

11 -^-v- -21.07

10 -^-v- -22.73
9 -^-v- -22.74

8 -^-v- -25.45

7 -^-v- -26.78

6 -^-v- -39.89

5 -^-v- -42.23

4 -^-v- -391.6

3 -^-v- -517.9
2 -^-v- -517.9

1 -^-v- -520.6

## 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 = -280.0025100316 Hartrees