## NO quartet state*

 N1 - O2
The multiplicity is 4.

## Atomic Charges and Dipole Moment

N1 charge=-0.048
O2 charge= 0.048
with a dipole moment of 0.33770 Debye

## Bond Lengths:

between N1 and O2: distance=1.456 ang___

## Bond Orders (Mulliken):

between N1 and O2: order=0.909___

## 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-O2 with 1.0000 electrons
__has 48.47% N 1 character in a s0.57 p3 hybrid
__has 51.53% O 2 character in a s0.41 p3 hybrid

4. A lone pair orbital for N1 with 0.9999 electrons

5. A lone pair orbital for N1 with 0.9980 electrons
__made from a p-pi orbital (100.00% p)

6. A lone pair orbital for N1 with 0.9980 electrons
__made from a p-pi orbital (100.00% p)

7. A lone pair orbital for O2 with 0.9998 electrons

8. A lone pair orbital for O2 with 0.9977 electrons
__made from a p-pi orbital (100.00% p)

9. A lone pair orbital for O2 with 0.9977 electrons
__made from a p-pi orbital (100.00% p)

-With core pairs on: N 1 O 2 -

#### Up Electrons

1. A bonding orbital for N1-O2 with 1.0000 electrons
__has 85.60% N 1 character in a s orbital
__has 14.40% O 2 character in a p3 hybrid

2. A bonding orbital for N1-O2 with 1.0000 electrons
__has 10.11% N 1 character in a p-pi orbital ( 99.32% p 0.68% d)
__has 89.89% O 2 character in a p-pi orbital ( 99.94% p 0.06% d)

3. A bonding orbital for N1-O2 with 1.0000 electrons
__has 10.11% N 1 character in a p-pi orbital ( 99.32% p 0.68% d)
__has 89.89% O 2 character in a p-pi orbital ( 99.94% p 0.06% d)

7. A lone pair orbital for O2 with 0.9453 electrons

-With core pairs on: N 1 O 2 -

## 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.

13 ----- 6.644
12 ----- 6.377 11 ----- 6.332

10 ----- -0.966

9 -^--- -6.695

8 -^--- -7.404

7 -^--- -11.25

6 -^-v- -11.64

5 -^-v- -12.45

4 -^-v- -18.51

3 -^-v- -27.84

2 -^-v- -381.0

1 -^-v- -510.9

## 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 = -129.7749323346 Hartrees

*Note: treat this result with some caution. DFT may or may not do a good job for this excited state.