## NO+...H2O complex

 O3 \\ N1 O2 | \ H5 H4
The ion charge is 1.

## Atomic Charges and Dipole Moment

N1 charge= 0.340
O2 charge=-0.588
O3 charge= 0.349
H4 charge= 0.450
H5 charge= 0.448
with a dipole moment of 1.73793 Debye

## Bond Lengths:

between N1 and O2: distance=2.113 ang___ between N1 and O3: distance=1.104 ang___
between O2 and H4: distance=0.986 ang___ between O2 and H5: distance=0.986 ang___

## Bond Angles:

for O3-N1-O2: angle=105.6 deg___ for H4-O2-N1: angle=110.4 deg___
for H5-O2-N1: angle=109.5 deg___

## Bond Orders (Mulliken):

between N1 and O2: order=0.130___ between N1 and O3: order=2.504___
between O2 and H4: order=0.836___ between O2 and H5: order=0.837___

## 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 N1-O3 with 1.9998 electrons
__has 35.65% N 1 character in a p-pi orbital ( 99.22% p 0.77% d)
__has 64.35% O 3 character in a p-pi orbital ( 99.57% p 0.43% d)

2. A bonding orbital for N1-O3 with 1.9943 electrons
__has 32.20% N 1 character in a s0.24 p3 hybrid
__has 67.80% O 3 character in a s0.44 p3 hybrid

3. A bonding orbital for N1-O3 with 1.9929 electrons
__has 36.60% N 1 character in a s0.77 p3 hybrid
__has 63.40% O 3 character in a s0.84 p3 hybrid

4. A bonding orbital for O2-H4 with 1.9975 electrons
__has 75.99% O 2 character in a s0.91 p3 hybrid
__has 24.01% H 4 character in a s orbital

5. A bonding orbital for O2-H5 with 1.9977 electrons
__has 76.01% O 2 character in a s0.92 p3 hybrid
__has 23.99% H 5 character in a s orbital

9. A lone pair orbital for N1 with 1.9975 electrons

10. A lone pair orbital for O2 with 1.9982 electrons

11. A lone pair orbital for O2 with 1.8991 electrons
__made from a s0.60 p3 hybrid

12. A lone pair orbital for O3 with 1.9936 electrons

-With core pairs on: N 1 O 2 O 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 the second bonding donor orbital, 2, for N1-O3 with the third antibonding acceptor orbital, 82, for N1-O3 is 20.7 kJ/mol.

The interaction of lone pair donor orbital, 10, for O2 with the third antibonding acceptor orbital, 82, for N1-O3 is 2.38 kJ/mol.

The interaction of the second lone pair donor orbital, 11, for O2 with the second antibonding acceptor orbital, 81, for N1-O3 is 63.8 kJ/mol.

The interaction of the second lone pair donor orbital, 11, for O2 with the third antibonding acceptor orbital, 82, for N1-O3 is 23.8 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.

16 ----- -3.228

15 ----- -5.253

14 ----- -11.78

13 ----- -12.62

12 -^-v- -14.87

11 -^-v- -16.61

10 -^-v- -20.31

9 -^-v- -20.64

8 -^-v- -22.31
7 -^-v- -22.40

6 -^-v- -25.02

5 -^-v- -32.41

4 -^-v- -41.84

3 -^-v- -391.4

2 -^-v- -514.3

1 -^-v- -520.0

## 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 = -206.0998863169 Hartrees