## CN=O quartet state

 O3 \\ N1 - C2
The multiplicity is 4.

## Atomic Charges and Dipole Moment

N1 charge= 0.163
C2 charge=-0.136
O3 charge=-0.026
with a dipole moment of 0.86150 Debye

## Bond Lengths:

between N1 and C2: distance=1.417 ang___ between N1 and O3: distance=1.232 ang___
between C2 and O3: distance=2.294 ang___

## Bond Angles:

for O3-N1-C2: angle=119.8 deg___

## Bond Orders (Mulliken):

between N1 and C2: order=0.972___ between N1 and O3: order=1.514___
between C2 and O3: order=0.077___

## 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-C2 with 0.9960 electrons
__has 68.40% N 1 character in a sp2.19 hybrid
__has 31.60% C 2 character in a s0.55 p3 hybrid

2. A bonding orbital for N1-C2 with 0.9974 electrons
__has 82.09% N 1 character in a p-pi orbital ( 99.88% p 0.12% d)
__has 17.91% C 2 character in a p-pi orbital ( 99.03% p 0.97% d)

3. A bonding orbital for N1-O3 with 0.9988 electrons
__has 40.97% N 1 character in a s0.98 p3 hybrid
__has 59.03% O 3 character in a sp2.87 hybrid

7. A lone pair orbital for N1 with 0.9960 electrons

8. A lone pair orbital for C2 with 0.9993 electrons

9. A lone pair orbital for C2 with 0.9671 electrons
__made from a s0.14 p3 hybrid

10. A lone pair orbital for O3 with 0.9977 electrons

11. A lone pair orbital for O3 with 0.9889 electrons
__made from a s0.36 p3 hybrid

12. A lone pair orbital for O3 with 0.9784 electrons
__made from a p-pi orbital ( 99.95% p)

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

#### Up Electrons

1. A bonding orbital for N1-C2 with 0.9898 electrons
__has 74.69% N 1 character in a sp0.82 hybrid
__has 25.31% C 2 character in a s0.62 p3 hybrid

2. A bonding orbital for N1-O3 with 0.9932 electrons
__has 47.69% N 1 character in a sp1.57 hybrid
__has 52.31% O 3 character in a sp2.47 hybrid

3. A bonding orbital for N1-O3 with 0.9805 electrons
__has 42.06% N 1 character in a p-pi orbital ( 99.53% p 0.47% d)
__has 57.94% O 3 character in a p-pi orbital ( 99.79% p 0.21% d)

4. A bonding orbital for N1-O3 with 0.9654 electrons
__has 66.39% N 1 character in a s0.23 p3 hybrid
__has 33.61% O 3 character in a p3 hybrid

8. A lone pair orbital for C2 with 0.9873 electrons

11. A lone pair orbital for O3 with 0.9948 electrons

-With core pairs on: N 1 C 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 bonding donor orbital, 1, for N1-C2 with the third antibonding acceptor orbital, 72, for N1-O3 is 22.3 kJ/mol.

The interaction of bonding donor orbital, 2, for N1-O3 with the third antibonding acceptor orbital, 72, for N1-O3 is 32.2 kJ/mol.

The interaction of the second bonding donor orbital, 3, for N1-O3 with the third lone pair acceptor orbital, 10, for C2 is 37.7 kJ/mol.

The interaction of the third bonding donor orbital, 4, for N1-O3 with the second lone pair acceptor orbital, 9, for C2 is 65.3 kJ/mol.

The interaction of the third bonding donor orbital, 4, for N1-O3 with the antibonding acceptor orbital, 70, for N1-O3 is 20.0 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. Only the spin up electron orbital energies are given.

16 ----- 4.248

15 ----- 3.621

14 ----- 2.534

13 ----- -3.733

12 -^--- -5.570

11 -^--- -7.755

10 -^--- -8.063

9 -^-v- -10.32

8 -^-v- -13.35

7 -^-v- -13.63

6 -^-v- -15.75

5 -^-v- -21.65

4 -^-v- -31.20

3 -^-v- -269.8

2 -^-v- -382.2

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 = -167.8822485431 Hartrees