## NCl triplet

 N1 - Cl2
The multiplicity is 3.

## Atomic Charges and Dipole Moment

N1 charge=-0.161
CL2 charge= 0.161
with a dipole moment of 1.34410 Debye

## Bond Lengths:

between N1 and CL2: distance=1.666 ang___

## Bond Orders (Mulliken):

between N1 and CL2: order=1.034___

## 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 1.0000 electrons
__has 51.88% N 1 character in a s0.36 p3 hybrid
__has 48.12% Cl 2 character in a s0.39 p3 hybrid

8. A lone pair orbital for N1 with 0.9998 electrons

9. A lone pair orbital for N1 with 0.9968 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

10. A lone pair orbital for N1 with 0.9968 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

11. A lone pair orbital for Cl2 with 0.9997 electrons

12. A lone pair orbital for Cl2 with 0.9992 electrons
__made from a p-pi orbital (100.00% p)

13. A lone pair orbital for Cl2 with 0.9992 electrons
__made from a p-pi orbital (100.00% p)

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

#### Up Electrons

1. A bonding orbital for N1-Cl2 with 1.0000 electrons
__has 40.61% N 1 character in a s0.55 p3 hybrid
__has 59.39% Cl 2 character in a s0.53 p3 hybrid

8. A lone pair orbital for N1 with 0.9995 electrons

11. A lone pair orbital for Cl2 with 0.9996 electrons

12. A lone pair orbital for Cl2 with 0.9370 electrons
__made from a p-pi orbital ( 99.83% p 0.17% d)

13. A lone pair orbital for Cl2 with 0.9370 electrons
__made from a p-pi orbital ( 99.83% p 0.17% d)

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

## 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.

17 ----- 6.650 16 ----- 6.647
15 ----- 6.344

14 ----- -1.935

13 -^--- -6.676 12 -^--- -6.677

11 -^-v- -10.63 10 -^-v- -10.63

9 -^-v- -10.92

8 -^-v- -17.86

7 -^-v- -24.48

6 -^-v- -192.1 5 -^-v- -192.1

4 -^-v- -192.5

3 -^-v- -250.5

2 -^-v- -380.4

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 = -514.8929150785 Hartrees