## CO3 trigonal (*see note)

 O3 \\ C1 = O2 // O4
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

C1 charge= 0.678
O2 charge=-0.227
O3 charge=-0.224
O4 charge=-0.226
with a dipole moment of 0.00385 Debye

## Bond Lengths:

between C1 and O2: distance=1.270 ang___ between C1 and O3: distance=1.270 ang___
between C1 and O4: distance=1.270 ang___ between O2 and O3: distance=2.197 ang___
between O2 and O4: distance=2.201 ang___ between O3 and O4: distance=2.199 ang___

## Bond Angles:

for O3-C1-O2: angle=119.8 deg___ for O4-C1-O2: angle=120.1 deg___

## Bond Orders (Mulliken):

between C1 and O2: order=1.611___ between C1 and O3: order=1.603___
between C1 and O4: order=1.616___ between O2 and O3: order=0.128___
between O2 and O4: order=0.118___ between O3 and O4: order=0.124___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-O2 with 1.9987 electrons
__has 12.44% C 1 character in a p-pi orbital ( 98.66% p 1.34% d)
__has 87.56% O 2 character in a p-pi orbital ( 99.89% p 0.11% d)

2. A bonding orbital for C1-O2 with 1.9979 electrons
__has 35.32% C 1 character in a sp1.99 hybrid
__has 64.68% O 2 character in a sp2.12 hybrid

3. A bonding orbital for C1-O3 with 1.9890 electrons
__has 35.18% C 1 character in a sp2.00 hybrid
__has 64.82% O 3 character in a sp2.18 hybrid

4. A bonding orbital for C1-O4 with 1.9895 electrons
__has 35.29% C 1 character in a sp1.99 hybrid
__has 64.71% O 4 character in a sp2.18 hybrid

5. A antibonding orbital for O3-O4 with 1.9943 electrons
__has 50.39% O 3 character in a p-pi orbital ( 99.90% p 0.10% d)
__has 49.61% O 4 character in a p-pi orbital ( 99.90% p 0.10% d)

6. A bonding orbital for O3-O4 with 1.6010 electrons
__has 49.61% O 3 character in a p-pi orbital ( 99.90% p 0.10% d)
__has 50.39% O 4 character in a p-pi orbital ( 99.90% p 0.10% d)

7. A bonding orbital for O3-O4 with 1.8895 electrons
__has 49.43% O 3 character in a p3 hybrid
__has 50.57% O 4 character in a p3 hybrid

12. A lone pair orbital for O2 with 1.9825 electrons
__made from a sp0.46 hybrid

13. A lone pair orbital for O2 with 1.2380 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

14. A lone pair orbital for O3 with 1.9825 electrons
__made from a sp0.47 hybrid

15. A lone pair orbital for O4 with 1.9824 electrons
__made from a sp0.46 hybrid

92. A antibonding orbital for C1-O2 with 0.3826 electrons
__has 87.56% C 1 character in a p-pi orbital ( 98.66% p 1.34% d)
__has 12.44% O 2 character in a p-pi orbital ( 99.89% p 0.11% d)

96. A antibonding orbital for O3-O4 with 0.5861 electrons
__has 50.57% O 3 character in a p3 hybrid
__has 49.43% O 4 character in a p3 hybrid

-With core pairs on: C 1 O 2 O 3 O 4 -

#### 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 bonding donor orbital, 3, for C1-O3 with the second antibonding acceptor orbital, 96, for O3-O4 is 45.0 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-O4 with the second antibonding acceptor orbital, 96, for O3-O4 is 41.9 kJ/mol.

The interaction of bonding donor orbital, 6, for O3-O4 with the antibonding acceptor orbital, 92, for C1-O2 is 1033 kJ/mol.

The interaction of the second bonding donor orbital, 7, for O3-O4 with the second antibonding acceptor orbital, 93, for C1-O2 is 237. kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 94, for C1-O3 is 104. kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 95, for C1-O4 is 103. kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O2 with the second antibonding acceptor orbital, 96, for O3-O4 is 650. kJ/mol.

The interaction of the second antibonding donor orbital, 96, for O3-O4 with the antibonding acceptor orbital, 94, for C1-O3 is 57.8 kJ/mol.

The interaction of the second antibonding donor orbital, 96, for O3-O4 with the antibonding acceptor orbital, 95, for C1-O4 is 56.4 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.

19 ----- 3.625

18 ----- 2.058

17 ----- -1.606

16 ----- -8.740

15 -^-v- -9.454 14 -^-v- -9.455

13 -^-v- -10.28
12 -^-v- -10.29

11 -^-v- -13.65

10 -^-v- -13.80 9 -^-v- -13.80

8 -^-v- -14.90

7 -^-v- -26.99
6 -^-v- -27.00

5 -^-v- -30.30

4 -^-v- -272.4

3 -^-v- -509.8 2 -^-v- -509.9 1 -^-v- -509.9

## 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 = -263.7687940004 Hartrees

*Note: The less symmetrical CO3 is lower in energy.