## OCl2

 CL3 \ O1 - 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

O1 charge=-0.168
CL2 charge= 0.083
CL3 charge= 0.084
with a dipole moment of 0.83057 Debye

## Bond Lengths:

between O1 and CL2: distance=1.761 ang___ between O1 and CL3: distance=1.758 ang___
between CL2 and CL3: distance=2.939 ang___

## Bond Angles:

for CL3-O1-CL2: angle=113.2 deg___

## Bond Orders (Mulliken):

between O1 and CL2: order=0.791___ between O1 and CL3: order=0.790___
between CL2 and CL3: order=0.079___

## 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 O1-Cl2 with 1.9956 electrons
__has 62.82% O 1 character in a s0.36 p3 hybrid
__has 37.18% Cl 2 character in a s0.19 p3 hybrid

2. A bonding orbital for O1-Cl3 with 1.9957 electrons
__has 62.85% O 1 character in a s0.37 p3 hybrid
__has 37.15% Cl 3 character in a s0.19 p3 hybrid

14. A lone pair orbital for O1 with 1.9988 electrons

15. A lone pair orbital for O1 with 1.9946 electrons
__made from a p-pi orbital ( 99.97% p)

16. A lone pair orbital for Cl2 with 1.9995 electrons

17. A lone pair orbital for Cl2 with 1.9992 electrons
__made from a p-pi orbital (100.00% p)

18. A lone pair orbital for Cl2 with 1.9834 electrons
__made from a s0.46 p3 hybrid

19. A lone pair orbital for Cl3 with 1.9995 electrons

20. A lone pair orbital for Cl3 with 1.9992 electrons
__made from a p-pi orbital (100.00% p)

21. A lone pair orbital for Cl3 with 1.9829 electrons
__made from a s0.45 p3 hybrid

-With core pairs on: O 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 third lone pair donor orbital, 18, for Cl2 with the antibonding acceptor orbital, 86, for O1-Cl3 is 27.0 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for Cl3 with the antibonding acceptor orbital, 85, for O1-Cl2 is 27.6 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.

25 ----- 6.533
24 ----- 6.340

23 ----- -3.522

22 ----- -5.277

21 -^-v- -6.907

20 -^-v- -8.350

19 -^-v- -8.576 18 -^-v- -8.582

17 -^-v- -10.92

16 -^-v- -11.91

15 -^-v- -13.46

14 -^-v- -19.22

13 -^-v- -21.70

12 -^-v- -27.25

11 -^-v- -191.7 10 -^-v- -191.7
9 -^-v- -191.7 8 -^-v- -191.7

7 -^-v- -192.4 6 -^-v- -192.4

5 -^-v- -250.2 4 -^-v- -250.2

3 -^-v- -510.2

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 = -995.6175851235 Hartrees