## ClNOO, nitrosylchloride peroxide*

 CL3 \ N1 = O2 \ | O4
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

N1 charge=-0.065
O2 charge= 0.180
CL3 charge= 0.089
O4 charge=-0.203
with a dipole moment of 2.19495 Debye

## Bond Lengths:

between N1 and O2: distance=1.332 ang___ between N1 and CL3: distance=1.749 ang___
between N1 and O4: distance=2.212 ang___ between O2 and O4: distance=1.317 ang___

## Bond Angles:

for CL3-N1-O2: angle=106.2 deg___ for O4-O2-N1: angle=113.2 deg___

## Bond Orders (Mulliken):

between N1 and O2: order=1.378___ between N1 and CL3: order=0.944___
between N1 and O4: order=0.322___ between O2 and O4: order=0.867___

## 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-O2 with 1.9945 electrons
__has 38.67% N 1 character in a s0.67 p3 hybrid
__has 61.33% O 2 character in a s0.94 p3 hybrid

2. A bonding orbital for N1-O2 with 1.9966 electrons
__has 38.78% N 1 character in a p-pi orbital ( 99.65% p 0.35% d)
__has 61.22% O 2 character in a p-pi orbital ( 99.86% p 0.14% d)

3. A bonding orbital for N1-Cl3 with 1.9842 electrons
__has 53.65% N 1 character in a s0.47 p3 hybrid
__has 46.35% Cl 3 character in a s0.30 p3 hybrid

4. A bonding orbital for O2-O4 with 1.9878 electrons
__has 65.28% O 2 character in a sp2.91 hybrid
__has 34.72% O 4 character in a s0.33 p3 hybrid

13. A lone pair orbital for N1 with 1.9981 electrons

14. A lone pair orbital for O2 with 1.9941 electrons

15. A lone pair orbital for Cl3 with 1.9993 electrons

16. A lone pair orbital for Cl3 with 1.9814 electrons
__made from a s0.08 p3 hybrid

17. A lone pair orbital for Cl3 with 1.9293 electrons
__made from a p-pi orbital ( 99.97% p)

18. A lone pair orbital for O4 with 1.9983 electrons

19. A lone pair orbital for O4 with 1.9618 electrons
__made from a s0.29 p3 hybrid

20. A lone pair orbital for O4 with 1.6711 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

101. A antibonding orbital for N1-O2 with 0.3942 electrons
__has 61.22% N 1 character in a p-pi orbital ( 99.65% p 0.35% d)
__has 38.78% O 2 character in a p-pi orbital ( 99.86% p 0.14% d)

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

The interaction of bonding donor orbital, 3, for N1-Cl3 with the antibonding acceptor orbital, 103, for O2-O4 is 21.4 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for Cl3 with the antibonding acceptor orbital, 100, for N1-O2 is 29.3 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for Cl3 with the second antibonding acceptor orbital, 101, for N1-O2 is 103. kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O4 with the antibonding acceptor orbital, 100, for N1-O2 is 59.9 kJ/mol.

The interaction of the third lone pair donor orbital, 20, for O4 with the second antibonding acceptor orbital, 101, for N1-O2 is 502. 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.

24 ----- 1.549

23 ----- 0.106

22 ----- -3.344

21 ----- -5.530

20 -^-v- -7.309

19 -^-v- -7.602

18 -^-v- -8.821

17 -^-v- -10.08
16 -^-v- -10.09

15 -^-v- -13.80

14 -^-v- -14.04

13 -^-v- -14.59

12 -^-v- -17.53

11 -^-v- -22.14

10 -^-v- -25.80

9 -^-v- -32.47

8 -^-v- -192.1
7 -^-v- -192.1

6 -^-v- -192.6

5 -^-v- -250.6

4 -^-v- -382.0

3 -^-v- -508.7

2 -^-v- -512.9

1 -^-v- -2731.

## 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 = -665.3083846273 Hartrees