## Cl3=N

 N3 \\ CL1 \ CL4 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

CL1 charge= 0.585
CL2 charge=-0.215
N3 charge=-0.153
CL4 charge=-0.215
with a dipole moment of 2.47475 Debye

## Bond Lengths:

between CL1 and CL2: distance=2.416 ang___ between CL1 and N3: distance=1.503 ang___
between CL1 and CL4: distance=2.416 ang___ between CL2 and N3: distance=3.378 ang___

## Bond Angles:

for N3-CL1-CL2: angle=117.2 deg___ for CL4-CL1-CL2: angle=99.48 deg___

## Bond Orders (Mulliken):

between CL1 and CL2: order=0.102___ between CL1 and N3: order=1.717___
between CL1 and CL4: order=0.207___ between CL2 and N3: order=-0.063___

## 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 Cl1-N3 with 1.6177 electrons
__has 61.42% Cl 1 character in a sp0.88 d1.57 hybrid
__has 38.58% N 3 character in a sp0.98 d0.12 hybrid

18. A lone pair orbital for Cl1 with 1.9978 electrons

19. A lone pair orbital for Cl1 with 1.9976 electrons
__made from a sp2.95 d0.05 hybrid

20. A lone pair orbital for Cl1 with 1.9969 electrons
__made from a s0.05 p3 d0.05 hybrid

21. A lone pair orbital for Cl1 with 1.9920 electrons
__made from a s0.34 p3 d0.05 hybrid

22. A lone pair orbital for Cl1 with 1.8818 electrons
__made from a s0.35 p3 d290. hybrid

23. A lone pair orbital for Cl1 with 1.8248 electrons
__made from a sp2.22 d135. hybrid

24. A lone pair orbital for Cl2 with 1.9594 electrons

25. A lone pair orbital for Cl2 with 0.2325 electrons
__made from a s0.07 p3 hybrid

28. A lone pair orbital for N3 with 1.9991 electrons

29. A lone pair orbital for N3 with 1.9962 electrons

30. A lone pair orbital for N3 with 1.9936 electrons
__made from a s0.07 p3 hybrid

31. A lone pair orbital for N3 with 1.9664 electrons
__made from a s0.38 p3 hybrid

32. A lone pair orbital for Cl4 with 1.6101 electrons

33. A lone pair orbital for Cl4 with 0.2005 electrons

-With core pairs on:Cl 1 Cl 1 Cl 1 Cl 1 Cl 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 N 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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 lone pair donor orbital, 18, for Cl1 with the antibonding acceptor orbital, 117, for Cl1-N3 is 56.2 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for Cl1 with the antibonding acceptor orbital, 117, for Cl1-N3 is 147. kJ/mol.

The interaction of 4th lone pair donor orbital, 21, for Cl1 with the antibonding acceptor orbital, 117, for Cl1-N3 is 91.7 kJ/mol.

The interaction of 5th lone pair donor orbital, 22, for Cl1 with the antibonding acceptor orbital, 117, for Cl1-N3 is 24.4 kJ/mol.

The interaction of 6th lone pair donor orbital, 23, for Cl1 with the antibonding acceptor orbital, 117, for Cl1-N3 is 52.7 kJ/mol.

The interaction of 4th lone pair donor orbital, 31, for N3 with the antibonding acceptor orbital, 117, for Cl1-N3 is 93.3 kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-N3 with the second lone pair acceptor orbital, 25, for Cl2 is 2039 kJ/mol.

The interaction of lone pair donor orbital, 18, for Cl1 with the second lone pair acceptor orbital, 25, for Cl2 is 3.80 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for Cl1 with the second lone pair acceptor orbital, 25, for Cl2 is 189. kJ/mol.

The interaction of the third lone pair donor orbital, 20, for Cl1 with the second lone pair acceptor orbital, 25, for Cl2 is 24.8 kJ/mol.

The interaction of 4th lone pair donor orbital, 21, for Cl1 with the second lone pair acceptor orbital, 25, for Cl2 is 17.0 kJ/mol.

The interaction of 6th lone pair donor orbital, 23, for Cl1 with the second lone pair acceptor orbital, 25, for Cl2 is 235. kJ/mol.

The interaction of the third lone pair donor orbital, 30, for N3 with the second lone pair acceptor orbital, 25, for Cl2 is 2.05 kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-N3 with the second lone pair acceptor orbital, 33, for Cl4 is 833. kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-N3 with the third lone pair acceptor orbital, 34, for Cl4 is 5.56 kJ/mol.

The interaction of bonding donor orbital, 1, for Cl1-N3 with the 4th lone pair acceptor orbital, 35, for Cl4 is 2.17 kJ/mol.

The interaction of lone pair donor orbital, 18, for Cl1 with the second lone pair acceptor orbital, 33, for Cl4 is 24.9 kJ/mol.

The interaction of lone pair donor orbital, 18, for Cl1 with the 4th lone pair acceptor orbital, 35, for Cl4 is 2.00 kJ/mol.

The interaction of 4th lone pair donor orbital, 21, for Cl1 with the 4th lone pair acceptor orbital, 35, for Cl4 is 2.34 kJ/mol.

The interaction of 5th lone pair donor orbital, 22, for Cl1 with the third lone pair acceptor orbital, 34, for Cl4 is 11.3 kJ/mol.

The interaction of 6th lone pair donor orbital, 23, for Cl1 with the second lone pair acceptor orbital, 33, for Cl4 is 8.61 kJ/mol.

The interaction of the third lone pair donor orbital, 30, for N3 with the second lone pair acceptor orbital, 33, for Cl4 is 3.38 kJ/mol.

The interaction of lone pair donor orbital, 24, for Cl2 with the antibonding acceptor orbital, 117, for Cl1-N3 is 3.26 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for Cl2 with the antibonding acceptor orbital, 117, for Cl1-N3 is 5.06 kJ/mol.

The interaction of lone pair donor orbital, 24, for Cl2 with the third lone pair acceptor orbital, 26, for Cl2 is 782. kJ/mol.

The interaction of lone pair donor orbital, 24, for Cl2 with the 4th lone pair acceptor orbital, 27, for Cl2 is 152. kJ/mol.

The interaction of lone pair donor orbital, 24, for Cl2 with the second lone pair acceptor orbital, 33, for Cl4 is 9.45 kJ/mol.

The interaction of lone pair donor orbital, 24, for Cl2 with the 4th lone pair acceptor orbital, 35, for Cl4 is 20.1 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for Cl2 with the second lone pair acceptor orbital, 33, for Cl4 is 14.1 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for Cl2 with the 4th lone pair acceptor orbital, 35, for Cl4 is 6.35 kJ/mol.

The interaction of the second lone pair donor orbital, 33, for Cl4 with the third lone pair acceptor orbital, 34, for Cl4 is 51.0 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.

33 ----- 4.914

32 ----- -1.952

31 ----- -6.041

30 ----- -6.678

29 -^-v- -7.813

28 -^-v- -8.027
27 -^-v- -8.052

26 -^-v- -8.240

25 -^-v- -8.519

24 -^-v- -8.897

23 -^-v- -12.40

22 -^-v- -13.83

21 -^-v- -14.00

20 -^-v- -18.79

19 -^-v- -20.21

18 -^-v- -21.11

17 -^-v- -28.51

16 -^-v- -190.5 15 -^-v- -190.5
14 -^-v- -190.5 13 -^-v- -190.5

12 -^-v- -190.8 11 -^-v- -190.8

10 -^-v- -196.5
9 -^-v- -196.6

8 -^-v- -196.7

7 -^-v- -248.9 6 -^-v- -248.9

5 -^-v- -254.9

4 -^-v- -381.5

3 -^-v- -2730. 2 -^-v- -2730.

1 -^-v- -2736.

## 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 = -1435.2925067058 Hartrees