## NOCl

 N3 \\ - O1 - CL2
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

O1 charge= 0.199
CL2 charge=-0.323
N3 charge= 0.124
with a dipole moment of 3.89712 Debye

## Bond Lengths:

between O1 and CL2: distance=2.319 ang___ between O1 and N3: distance=1.133 ang___
between CL2 and N3: distance=3.083 ang___

## Bond Angles:

for N3-O1-CL2: angle=122.6 deg___

## Bond Orders (Mulliken):

between O1 and CL2: order=0.365___ between O1 and N3: order=2.200___
between CL2 and N3: order=0.336___

## 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 O1-N3 with 1.9999 electrons
__has 71.76% O 1 character in a p-pi orbital ( 99.71% p 0.29% d)
__has 28.24% N 3 character in a p-pi orbital ( 99.07% p 0.93% d)

2. A bonding orbital for O1-N3 with 1.9994 electrons
__has 56.90% O 1 character in a s0.05 p3 hybrid
__has 43.10% N 3 character in a s0.17 p3 hybrid

3. A bonding orbital for O1-N3 with 1.9991 electrons
__has 60.21% O 1 character in a sp2.21 hybrid
__has 39.79% N 3 character in a s0.90 p3 hybrid

11. A lone pair orbital for O1 with 1.9951 electrons

12. A lone pair orbital for Cl2 with 1.9996 electrons

13. A lone pair orbital for Cl2 with 1.9980 electrons
__made from a s0.40 p3 hybrid

14. A lone pair orbital for Cl2 with 1.9909 electrons
__made from a p-pi orbital ( 99.99% p)

15. A lone pair orbital for Cl2 with 1.5601 electrons

16. A lone pair orbital for N3 with 1.9975 electrons

78. A antibonding orbital for O1-N3 with 0.3755 electrons
__has 43.10% O 1 character in a s0.05 p3 hybrid
__has 56.90% N 3 character in a s0.17 p3 hybrid

-With core pairs on: O 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 N 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 antibonding donor orbital, 78, for O1-N3 with the third antibonding acceptor orbital, 79, for O1-N3 is 197. kJ/mol.

The interaction of lone pair donor orbital, 12, for Cl2 with the second antibonding acceptor orbital, 78, for O1-N3 is 9.66 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for Cl2 with the second antibonding acceptor orbital, 78, for O1-N3 is 4.22 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for Cl2 with the antibonding acceptor orbital, 77, for O1-N3 is 7.02 kJ/mol.

The interaction of 4th lone pair donor orbital, 15, for Cl2 with the second antibonding acceptor orbital, 78, for O1-N3 is 290. 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.

20 ----- 5.292

19 ----- 3.856

18 ----- -5.473

17 ----- -6.049

16 -^-v- -6.823

15 -^-v- -7.020

14 -^-v- -7.251

13 -^-v- -13.65

12 -^-v- -15.16

11 -^-v- -15.34

10 -^-v- -18.02

9 -^-v- -19.36

8 -^-v- -34.27

7 -^-v- -189.1

6 -^-v- -189.2

5 -^-v- -189.4

4 -^-v- -247.6

3 -^-v- -383.3

2 -^-v- -513.4

1 -^-v- -2728.

## 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 = -590.1599044837 Hartrees