CL3 \ N1 - CL2
The multiplicity is 2.

## Atomic Charges and Dipole Moment

N1 charge=-0.176
CL2 charge= 0.088
CL3 charge= 0.087
with a dipole moment of 0.92200 Debye

## Bond Lengths:

between N1 and CL2: distance=1.754 ang___ between N1 and CL3: distance=1.754 ang___
between CL2 and CL3: distance=2.895 ang___

## Bond Angles:

for CL3-N1-CL2: angle=111.2 deg___

## Bond Orders (Mulliken):

between N1 and CL2: order=0.917___ between N1 and CL3: order=0.917___
between CL2 and CL3: order=0.084___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for N1-Cl2 with 0.9967 electrons
__has 58.19% N 1 character in a s0.46 p3 hybrid
__has 41.81% Cl 2 character in a s0.28 p3 hybrid

2. A bonding orbital for N1-Cl3 with 0.9967 electrons
__has 58.20% N 1 character in a s0.46 p3 hybrid
__has 41.80% Cl 3 character in a s0.28 p3 hybrid

14. A lone pair orbital for N1 with 0.9990 electrons

15. A lone pair orbital for N1 with 0.9967 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

16. A lone pair orbital for Cl2 with 0.9997 electrons
__made from a p-pi orbital (100.00% p)

17. A lone pair orbital for Cl2 with 0.9995 electrons

18. A lone pair orbital for Cl2 with 0.9898 electrons
__made from a s0.40 p3 hybrid

19. A lone pair orbital for Cl3 with 0.9997 electrons
__made from a p-pi orbital (100.00% p)

20. A lone pair orbital for Cl3 with 0.9995 electrons

21. A lone pair orbital for Cl3 with 0.9898 electrons
__made from a s0.40 p3 hybrid

-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 -

#### Up Electrons

1. A bonding orbital for N1-Cl2 with 0.9979 electrons
__has 45.60% N 1 character in a s0.44 p3 hybrid
__has 54.40% Cl 2 character in a s0.41 p3 hybrid

2. A bonding orbital for N1-Cl3 with 0.9979 electrons
__has 45.59% N 1 character in a s0.44 p3 hybrid
__has 54.41% Cl 3 character in a s0.41 p3 hybrid

14. A lone pair orbital for N1 with 0.9984 electrons

15. A lone pair orbital for N1 with 0.1077 electrons
__made from a p-pi orbital ( 99.75% p 0.25% d)

16. A lone pair orbital for Cl2 with 0.9995 electrons

17. A lone pair orbital for Cl2 with 0.9876 electrons
__made from a s0.21 p3 hybrid

18. A lone pair orbital for Cl2 with 0.9458 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

19. A lone pair orbital for Cl3 with 0.9995 electrons

20. A lone pair orbital for Cl3 with 0.9876 electrons
__made from a s0.21 p3 hybrid

21. A lone pair orbital for Cl3 with 0.9459 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

-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 -

#### 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 lone pair donor orbital, 17, for Cl2 with the antibonding acceptor orbital, 86, for N1-Cl3 is 21.1 kJ/mol.

The interaction of the third lone pair donor orbital, 18, for Cl2 with the second lone pair acceptor orbital, 15, for N1 is 93.5 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for Cl3 with the antibonding acceptor orbital, 85, for N1-Cl2 is 21.1 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for Cl3 with the second lone pair acceptor orbital, 15, for N1 is 93.4 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. Only the spin up electron orbital energies are given.

25 ----- 6.303
24 ----- 5.948

23 ----- -1.950

22 ----- -3.645

21 -^--- -6.467

20 -^-v- -7.995

19 -^-v- -8.294

18 -^-v- -8.848

17 -^-v- -10.94 16 -^-v- -10.95

15 -^-v- -12.72

14 -^-v- -17.59

13 -^-v- -21.64

12 -^-v- -24.87

11 -^-v- -191.6 10 -^-v- -191.6
9 -^-v- -191.6 8 -^-v- -191.6

7 -^-v- -192.0 6 -^-v- -192.0

5 -^-v- -250.0 4 -^-v- -250.0

3 -^-v- -381.3

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 = -975.1536537187 Hartrees