## NCl3

 CL3 \ N1 - CL2 / CL4
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=-0.170
CL2 charge= 0.055
CL3 charge= 0.057
CL4 charge= 0.057
with a dipole moment of 0.58583 Debye

## Bond Lengths:

between N1 and CL2: distance=1.832 ang___ between N1 and CL3: distance=1.829 ang___
between N1 and CL4: distance=1.828 ang___ between CL2 and CL3: distance=2.954 ang___
between CL2 and CL4: distance=2.953 ang___ between CL3 and CL4: distance=2.952 ang___

## Bond Angles:

for CL3-N1-CL2: angle=107.5 deg___ for CL4-N1-CL2: angle=107.5 deg___

## Bond Orders (Mulliken):

between N1 and CL2: order=0.843___ between N1 and CL3: order=0.843___
between N1 and CL4: order=0.843___ between CL2 and CL3: order=0.075___
between CL2 and CL4: order=0.075___ between CL3 and CL4: order=0.075___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for N1-Cl2 with 1.9908 electrons
__has 56.98% N 1 character in a s0.49 p3 hybrid
__has 43.02% Cl 2 character in a s0.25 p3 hybrid

2. A bonding orbital for N1-Cl3 with 1.9908 electrons
__has 57.01% N 1 character in a s0.49 p3 hybrid
__has 42.99% Cl 3 character in a s0.25 p3 hybrid

3. A bonding orbital for N1-Cl4 with 1.9908 electrons
__has 57.02% N 1 character in a s0.49 p3 hybrid
__has 42.98% Cl 4 character in a s0.25 p3 hybrid

20. A lone pair orbital for N1 with 1.9957 electrons

21. A lone pair orbital for Cl2 with 1.9990 electrons

22. A lone pair orbital for Cl2 with 1.9826 electrons
__made from a s0.84 p3 hybrid

23. A lone pair orbital for Cl2 with 1.9800 electrons
__made from a p-pi orbital ( 99.99% p)

24. A lone pair orbital for Cl3 with 1.9990 electrons

25. A lone pair orbital for Cl3 with 1.9824 electrons
__made from a s0.83 p3 hybrid

26. A lone pair orbital for Cl3 with 1.9797 electrons

27. A lone pair orbital for Cl4 with 1.9990 electrons

28. A lone pair orbital for Cl4 with 1.9823 electrons
__made from a s0.83 p3 hybrid

29. A lone pair orbital for Cl4 with 1.9796 electrons

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

## 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 ----- 5.898

32 ----- -3.199
31 ----- -3.218

30 ----- -5.028

29 -^-v- -7.292

28 -^-v- -7.906

27 -^-v- -8.307 26 -^-v- -8.312

25 -^-v- -9.080 24 -^-v- -9.087

23 -^-v- -11.17

22 -^-v- -12.86 21 -^-v- -12.86

20 -^-v- -17.73

19 -^-v- -21.36
18 -^-v- -21.37

17 -^-v- -25.29

16 -^-v- -191.4 15 -^-v- -191.4 14 -^-v- -191.4 13 -^-v- -191.4 12 -^-v- -191.4 11 -^-v- -191.4

10 -^-v- -191.9
9 -^-v- -191.9 8 -^-v- -192.0

7 -^-v- -249.9
6 -^-v- -249.9 5 -^-v- -249.9

4 -^-v- -382.7

3 -^-v- -2731. 2 -^-v- -2731. 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 = -1435.3887622851 Hartrees