## CO22- triplet

 O3 \ C1 - O2
The ion charge is -2. The multiplicity is 3.

## Atomic Charges and Dipole Moment

C1 charge=-0.759
O2 charge=-0.620
O3 charge=-0.619
with a dipole moment of 1.16035 Debye

## Bond Lengths:

between C1 and O2: distance=1.375 ang___ between C1 and O3: distance=1.375 ang___
between O2 and O3: distance=2.475 ang___

## Bond Angles:

for O3-C1-O2: angle=128.3 deg___

## Bond Orders (Mulliken):

between C1 and O2: order=0.066___ between C1 and O3: order=0.064___
between O2 and O3: order=0.274___

## 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.

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 C1-O2 with 0.9964 electrons
__has 32.44% C 1 character in a sp2.74 hybrid
__has 67.56% O 2 character in a sp2.72 hybrid

2. A bonding orbital for C1-O3 with 0.9964 electrons
__has 32.44% C 1 character in a sp2.74 hybrid
__has 67.56% O 3 character in a sp2.72 hybrid

6. A lone pair orbital for C1 with 0.9934 electrons

7. A lone pair orbital for C1 with 0.9758 electrons

8. A lone pair orbital for O2 with 0.9960 electrons

9. A lone pair orbital for O2 with 0.9788 electrons
__made from a s0.26 p3 hybrid

10. A lone pair orbital for O2 with 0.8698 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

11. A lone pair orbital for O3 with 0.9960 electrons

12. A lone pair orbital for O3 with 0.9788 electrons
__made from a s0.26 p3 hybrid

13. A lone pair orbital for O3 with 0.8697 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

-With core pairs on: C 1 O 2 O 3 -

#### Up Electrons

1. A bonding orbital for C1-O2 with 0.9969 electrons
__has 38.79% C 1 character in a sp1.03 hybrid
__has 61.21% O 2 character in a s0.78 p3 hybrid

2. A bonding orbital for C1-O3 with 0.9969 electrons
__has 38.78% C 1 character in a sp1.03 hybrid
__has 61.22% O 3 character in a s0.78 p3 hybrid

6. A lone pair orbital for C1 with 0.2102 electrons
__made from a p-pi orbital ( 99.65% p 0.35% d)

7. A lone pair orbital for C1 with 0.1758 electrons
__made from a s0.05 p3 hybrid

8. A lone pair orbital for O2 with 0.9913 electrons

9. A lone pair orbital for O2 with 0.9105 electrons
__made from a s0.22 p3 hybrid

10. A lone pair orbital for O2 with 0.8934 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

11. A lone pair orbital for O3 with 0.9913 electrons

12. A lone pair orbital for O3 with 0.9104 electrons
__made from a s0.22 p3 hybrid

13. A lone pair orbital for O3 with 0.8933 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

-With core pairs on: C 1 O 2 O 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, 9, for O2 with the second lone pair acceptor orbital, 7, for C1 is 233. kJ/mol.

The interaction of the third lone pair donor orbital, 10, for O2 with the lone pair acceptor orbital, 6, for C1 is 237. kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O3 with the second lone pair acceptor orbital, 7, for C1 is 233. kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O3 with the lone pair acceptor orbital, 6, for C1 is 238. 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.

17 ----- 16.99
16 ----- 15.48
15 ----- 14.65
14 ----- 14.35

13 -^--- 11.80

12 -^--- 8.956

11 -^-v- 6.948
10 -^-v- 6.700

9 -^-v- 4.276
8 -^-v- 4.216

7 -^-v- 3.230

6 -^-v- 0.985

5 -^-v- -9.293

4 -^-v- -10.83

3 -^-v- -254.6

2 -^-v- -492.2 1 -^-v- -492.2

## 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 = -188.3117488385 Hartrees