## CO3, carbon trioxide

 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= 0.688
O2 charge=-0.389
O3 charge=-0.149
O4 charge=-0.149
with a dipole moment of 0.65919 Debye

## Bond Lengths:

between C1 and O2: distance=1.189 ang___ between C1 and O3: distance=1.355 ang___
between C1 and O4: distance=1.355 ang___ between O2 and O3: distance=2.416 ang___
between O2 and O4: distance=2.415 ang___ between O3 and O4: distance=1.619 ang___

## Bond Angles:

for O3-C1-O2: angle=143.3 deg___ for O4-C1-O2: angle=143.2 deg___

## Bond Orders (Mulliken):

between C1 and O2: order=2.016___ between C1 and O3: order=1.105___
between C1 and O4: order=1.105___ between O2 and O3: order=-0.094___
between O2 and O4: order=-0.094___ between O3 and O4: order=0.773___

## 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 1.9990 electrons
__has 37.05% C 1 character in a sp1.32 hybrid
__has 62.95% O 2 character in a sp1.68 hybrid

2. A bonding orbital for C1-O2 with 1.9987 electrons
__has 26.32% C 1 character in a p-pi orbital ( 99.35% p 0.65% d)
__has 73.68% O 2 character in a p-pi orbital ( 99.77% p 0.23% d)

3. A bonding orbital for C1-O3 with 1.9761 electrons
__has 32.86% C 1 character in a sp2.49 hybrid
__has 67.14% O 3 character in a s0.92 p3 hybrid

4. A bonding orbital for C1-O4 with 1.9761 electrons
__has 32.85% C 1 character in a sp2.49 hybrid
__has 67.15% O 4 character in a s0.92 p3 hybrid

5. A bonding orbital for O3-O4 with 1.9523 electrons
__has 50.00% O 3 character in a p3 hybrid
__has 50.00% O 4 character in a p3 hybrid

10. A lone pair orbital for O2 with 1.9743 electrons

11. A lone pair orbital for O2 with 1.8073 electrons
__made from a p-pi orbital ( 99.83% p 0.17% d)

12. A lone pair orbital for O3 with 1.9894 electrons

13. A lone pair orbital for O3 with 1.9073 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

14. A lone pair orbital for O4 with 1.9894 electrons

15. A lone pair orbital for O4 with 1.9072 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

93. A antibonding orbital for C1-O2 with 0.1725 electrons
__has 73.68% C 1 character in a p-pi orbital ( 99.35% p 0.65% d)
__has 26.32% O 2 character in a p-pi orbital ( 99.77% p 0.23% d)

94. A antibonding orbital for C1-O3 with 0.1060 electrons
__has 67.14% C 1 character in a sp2.49 hybrid
__has 32.86% O 3 character in a s0.92 p3 hybrid

95. A antibonding orbital for C1-O4 with 0.1060 electrons
__has 67.15% C 1 character in a sp2.49 hybrid
__has 32.85% O 4 character in a s0.92 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 antibonding acceptor orbital, 96, for O3-O4 is 40.7 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-O4 with the antibonding acceptor orbital, 96, for O3-O4 is 40.7 kJ/mol.

The interaction of bonding donor orbital, 5, for O3-O4 with the antibonding acceptor orbital, 92, for C1-O2 is 104. kJ/mol.

The interaction of bonding donor orbital, 5, for O3-O4 with the antibonding acceptor orbital, 94, for C1-O3 is 50.5 kJ/mol.

The interaction of bonding donor orbital, 5, for O3-O4 with the antibonding acceptor orbital, 95, for C1-O4 is 50.4 kJ/mol.

The interaction of lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 94, for C1-O3 is 25.4 kJ/mol.

The interaction of lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 95, for C1-O4 is 25.3 kJ/mol.

The interaction of the second lone pair donor orbital, 11, for O2 with the antibonding acceptor orbital, 94, for C1-O3 is 194. kJ/mol.

The interaction of the second lone pair donor orbital, 11, for O2 with the antibonding acceptor orbital, 95, for C1-O4 is 194. kJ/mol.

The interaction of lone pair donor orbital, 12, for O3 with the antibonding acceptor orbital, 92, for C1-O2 is 34.6 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O3 with the second antibonding acceptor orbital, 93, for C1-O2 is 204. kJ/mol.

The interaction of lone pair donor orbital, 14, for O4 with the antibonding acceptor orbital, 92, for C1-O2 is 34.4 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O4 with the second antibonding acceptor orbital, 93, for C1-O2 is 204. 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 ----- 2.486

18 ----- 0.816

17 ----- -1.903

16 ----- -6.155

15 -^-v- -8.526

14 -^-v- -8.737

13 -^-v- -9.914

12 -^-v- -12.15

11 -^-v- -13.01

10 -^-v- -13.59
9 -^-v- -13.69

8 -^-v- -15.60

7 -^-v- -24.27

6 -^-v- -27.96

5 -^-v- -31.45

4 -^-v- -272.5

3 -^-v- -508.2

2 -^-v- -510.6 1 -^-v- -510.6

## 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 = -263.7734028768 Hartrees

Note: A more symmetrical trigonal CO3 is higher in energy.