## CCO triplet state

 C3 = C1 = O2
The multiplicity is 3.

## Atomic Charges and Dipole Moment

C1 charge= 0.737
O2 charge=-0.301
C3 charge=-0.435
with a dipole moment of 1.28162 Debye

## Bond Lengths:

between C1 and O2: distance=1.184 ang___ between C1 and C3: distance=1.371 ang___

## Bond Angles:

for C3-C1-O2: angle=179.8 deg___

## Bond Orders (Mulliken):

between C1 and O2: order=1.822___ between C1 and C3: order=1.491___

## 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 C1-O2 with 0.9998 electrons
__has 33.50% C 1 character in a sp1.42 hybrid
__has 66.50% O 2 character in a sp1.56 hybrid

2. A bonding orbital for C1-C3 with 0.9993 electrons
__has 60.36% C 1 character in a sp0.69 hybrid
__has 39.64% C 3 character in a s0.69 p3 hybrid

3. A bonding orbital for C1-C3 with 0.9971 electrons
__has 37.52% C 1 character in a p-pi orbital ( 99.47% p 0.53% d)
__has 62.48% C 3 character in a p-pi orbital ( 99.47% p 0.53% d)

4. A bonding orbital for C1-C3 with 0.9971 electrons
__has 37.52% C 1 character in a p-pi orbital ( 99.47% p 0.53% d)
__has 62.48% C 3 character in a p-pi orbital ( 99.46% p 0.53% d)

8. A lone pair orbital for O2 with 0.9901 electrons

9. A lone pair orbital for O2 with 0.9098 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

10. A lone pair orbital for O2 with 0.9098 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

11. A lone pair orbital for C3 with 0.9841 electrons

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

#### Up Electrons

1. A bonding orbital for C1-O2 with 0.9997 electrons
__has 36.06% C 1 character in a sp1.42 hybrid
__has 63.94% O 2 character in a sp1.40 hybrid

2. A bonding orbital for C1-O2 with 0.9918 electrons
__has 35.22% C 1 character in a p-pi orbital ( 99.49% p 0.51% d)
__has 64.78% O 2 character in a p-pi orbital ( 99.73% p 0.27% d)

3. A bonding orbital for C1-O2 with 0.9918 electrons
__has 35.22% C 1 character in a p-pi orbital ( 99.49% p 0.51% d)
__has 64.78% O 2 character in a p-pi orbital ( 99.73% p 0.27% d)

4. A bonding orbital for C1-C3 with 0.9992 electrons
__has 62.30% C 1 character in a sp0.70 hybrid
__has 37.70% C 3 character in a sp2.83 hybrid

8. A lone pair orbital for O2 with 0.9891 electrons

9. A lone pair orbital for C3 with 0.9877 electrons

-With core pairs on: C 1 O 2 C 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 lone pair donor orbital, 8, for O2 with the antibonding acceptor orbital, 72, for C1-C3 is 21.5 kJ/mol.

The interaction of lone pair donor orbital, 9, for C3 with the antibonding acceptor orbital, 69, for C1-O2 is 37.5 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.

15 ----- 3.604

14 ----- 1.206

13 ----- -1.273 12 ----- -1.273

11 -^--- -7.546 10 -^--- -7.548

9 -^-v- -8.433

8 -^-v- -12.71 7 -^-v- -12.71

6 -^-v- -14.17

5 -^-v- -20.09

4 -^-v- -29.38

3 -^-v- -269.2

2 -^-v- -270.6

1 -^-v- -510.1

## 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 = -151.3136566904 Hartrees