## ClN3

 Cl3 \ N1 - N2 - N4
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=-0.328
N2 charge= 0.565
CL3 charge= 0.033
N4 charge=-0.270
with a dipole moment of 0.54528 Debye

## Bond Lengths:

between N1 and N2: distance=1.252 ang___ between N1 and CL3: distance=1.794 ang___
between N1 and N4: distance=2.397 ang___ between N2 and CL3: distance=2.525 ang___
between N2 and N4: distance=1.153 ang___ between CL3 and N4: distance=3.553 ang___

## Bond Angles:

for CL3-N1-N2: angle=110.6 deg___ for N4-N2-N1: angle=170.6 deg___

## Bond Orders (Mulliken):

between N1 and N2: order=1.371___ between N1 and CL3: order=0.860___
between N1 and N4: order=0.868___ between N2 and CL3: order=0.112___
between N2 and N4: order=2.596___ between CL3 and N4: order=-0.129___

## 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-N2 with 1.9956 electrons
__has 40.62% N 1 character in a s0.95 p3 hybrid
__has 59.38% N 2 character in a sp0.99 hybrid

2. A bonding orbital for N1-Cl3 with 1.9408 electrons
__has 52.91% N 1 character in a s0.41 p3 hybrid
__has 47.09% Cl 3 character in a s0.27 p3 hybrid

3. A bonding orbital for N2-N4 with 1.9972 electrons
__has 57.77% N 2 character in a sp1.05 hybrid
__has 42.23% N 4 character in a sp2.32 hybrid

4. A bonding orbital for N2-N4 with 1.9972 electrons
__has 44.27% N 2 character in a p-pi orbital ( 99.71% p 0.29% d)
__has 55.73% N 4 character in a p-pi orbital ( 99.65% p 0.35% d)

5. A bonding orbital for N2-N4 with 1.9729 electrons
__has 62.50% N 2 character in a p3 hybrid
__has 37.50% N 4 character in a p3 hybrid

14. A lone pair orbital for N1 with 1.9292 electrons

15. A lone pair orbital for N1 with 1.5561 electrons
__made from a p-pi orbital ( 99.78% p 0.22% d)

16. A lone pair orbital for Cl3 with 1.9984 electrons

17. A lone pair orbital for Cl3 with 1.9886 electrons
__made from a p-pi orbital ( 99.99% p)

18. A lone pair orbital for Cl3 with 1.9869 electrons
__made from a s0.33 p3 hybrid

19. A lone pair orbital for N4 with 1.9784 electrons

102. A antibonding orbital for N2-N4 with 0.4385 electrons
__has 55.73% N 2 character in a p-pi orbital ( 99.71% p 0.29% d)
__has 44.27% N 4 character in a p-pi orbital ( 99.65% p 0.35% d)

103. A antibonding orbital for N2-N4 with 0.1005 electrons
__has 37.50% N 2 character in a p3 hybrid
__has 62.50% N 4 character in a p3 hybrid

-With core pairs on: N 1 N 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 N 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, 2, for N1-Cl3 with the third antibonding acceptor orbital, 103, for N2-N4 is 81.3 kJ/mol.

The interaction of the third bonding donor orbital, 5, for N2-N4 with the antibonding acceptor orbital, 100, for N1-Cl3 is 50.4 kJ/mol.

The interaction of lone pair donor orbital, 14, for N1 with the antibonding acceptor orbital, 101, for N2-N4 is 91.0 kJ/mol.

The interaction of lone pair donor orbital, 14, for N1 with the third antibonding acceptor orbital, 103, for N2-N4 is 37.1 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for N1 with the second antibonding acceptor orbital, 102, for N2-N4 is 902. kJ/mol.

The interaction of the third lone pair donor orbital, 18, for Cl3 with the antibonding acceptor orbital, 99, for N1-N2 is 21.5 kJ/mol.

The interaction of lone pair donor orbital, 19, for N4 with the antibonding acceptor orbital, 99, for N1-N2 is 78.9 kJ/mol.

The interaction of the third antibonding donor orbital, 103, for N2-N4 with the antibonding acceptor orbital, 100, for N1-Cl3 is 56.3 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.

23 ----- 3.080

22 ----- -1.866
21 ----- -1.907

20 ----- -4.531

19 -^-v- -6.924

18 -^-v- -8.117

17 -^-v- -9.351

16 -^-v- -9.607

15 -^-v- -11.68

14 -^-v- -13.50

13 -^-v- -13.60

12 -^-v- -14.50

11 -^-v- -21.38

10 -^-v- -25.73

9 -^-v- -29.45

8 -^-v- -191.4 7 -^-v- -191.4

6 -^-v- -192.1

5 -^-v- -249.9

4 -^-v- -380.3

3 -^-v- -380.6

2 -^-v- -382.6

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 = -624.4565204276 Hartrees