## H3O+...CO2 complex

 H3 O6 - C2 = O7 \ O4 - H1 / H5
The ion charge is 1.

## Atomic Charges and Dipole Moment

H1 charge= 0.432
C2 charge= 0.776
H3 charge= 0.508
O4 charge=-0.608
H5 charge= 0.518
O6 charge=-0.412
O7 charge=-0.215
with a dipole moment of 8.64143 Debye

## Bond Lengths:

between H1 and O4: distance=1.053 ang___ between H1 and O6: distance=1.481 ang___
between C2 and O6: distance=1.196 ang___ between C2 and O7: distance=1.161 ang___
between H3 and O4: distance=0.987 ang___ between O4 and H5: distance=0.987 ang___
between O6 and O7: distance=2.356 ang___

## Bond Angles:

for H3-H1-C2: angle=147.3 deg___ for O4-H1-C2: angle=165.9 deg___
for H5-H1-C2: angle=155.4 deg___ for O6-C2-H1: angle=19.33 deg___
for O7-C2-H1: angle=161.9 deg___

## Bond Orders (Mulliken):

between H1 and O4: order=0.586___ between H1 and O6: order=0.155___
between C2 and O6: order=1.622___ between C2 and O7: order=2.141___
between H3 and O4: order=0.786___ between O4 and H5: order=0.788___
between O6 and O7: order=0.176___

## 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 H1-O4 with 1.9977 electrons
__has 17.00% H 1 character in a s orbital
__has 83.00% O 4 character in a sp2.07 hybrid

2. A bonding orbital for C2-O6 with 1.9985 electrons
__has 34.98% C 2 character in a sp1.02 hybrid
__has 65.02% O 6 character in a sp1.79 hybrid

3. A bonding orbital for C2-O7 with 1.9984 electrons
__has 36.06% C 2 character in a sp1.01 hybrid
__has 63.94% O 7 character in a sp1.78 hybrid

4. A bonding orbital for C2-O7 with 1.9981 electrons
__has 22.13% C 2 character in a p-pi orbital ( 99.17% p 0.83% d)
__has 77.87% O 7 character in a p-pi orbital ( 99.73% p 0.27% d)

5. A bonding orbital for C2-O7 with 1.9969 electrons
__has 22.61% C 2 character in a p3 hybrid
__has 77.39% O 7 character in a p3 hybrid

6. A bonding orbital for H3-O4 with 1.9987 electrons
__has 21.17% H 3 character in a s orbital
__has 78.83% O 4 character in a sp2.76 hybrid

7. A bonding orbital for O4-H5 with 1.9988 electrons
__has 78.89% O 4 character in a sp2.76 hybrid
__has 21.11% H 5 character in a s orbital

12. A lone pair orbital for O4 with 1.9983 electrons
__made from a s0.50 p3 hybrid

13. A lone pair orbital for O6 with 1.9236 electrons

14. A lone pair orbital for O6 with 1.7476 electrons
__made from a p-pi orbital ( 99.85% p 0.15% d)

15. A lone pair orbital for O6 with 1.7432 electrons

16. A lone pair orbital for O7 with 1.9714 electrons

111. A antibonding orbital for C2-O7 with 0.2395 electrons
__has 77.87% C 2 character in a p-pi orbital ( 99.17% p 0.83% d)
__has 22.13% O 7 character in a p-pi orbital ( 99.73% p 0.27% d)

112. A antibonding orbital for C2-O7 with 0.2267 electrons
__has 77.39% C 2 character in a p3 hybrid
__has 22.61% O 7 character in a p3 hybrid

-With core pairs on: C 2 O 4 O 6 O 7 -

#### 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, 1, for H1-O4 with the antibonding acceptor orbital, 109, for C2-O6 is 4.10 kJ/mol.

The interaction of bonding donor orbital, 2, for C2-O6 with the antibonding acceptor orbital, 108, for H1-O4 is 4.22 kJ/mol.

The interaction of lone pair donor orbital, 13, for O6 with the antibonding acceptor orbital, 108, for H1-O4 is 177. kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O6 with the antibonding acceptor orbital, 108, for H1-O4 is 82.1 kJ/mol.

The interaction of lone pair donor orbital, 13, for O6 with the antibonding acceptor orbital, 110, for C2-O7 is 76.6 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O6 with the second antibonding acceptor orbital, 111, for C2-O7 is 563. kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O6 with the third antibonding acceptor orbital, 112, for C2-O7 is 530. kJ/mol.

The interaction of lone pair donor orbital, 16, for O7 with the antibonding acceptor orbital, 109, for C2-O6 is 85.7 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.

20 ----- -4.704

19 ----- -6.069
18 ----- -6.148

17 ----- -6.663

16 -^-v- -14.54
15 -^-v- -14.62

14 -^-v- -16.96

13 -^-v- -17.88

12 -^-v- -18.03
11 -^-v- -18.07

10 -^-v- -19.53

9 -^-v- -22.43

8 -^-v- -22.71

7 -^-v- -33.39

6 -^-v- -34.28

5 -^-v- -34.92

4 -^-v- -276.8

3 -^-v- -513.9

2 -^-v- -514.4

1 -^-v- -516.2

## 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 = -265.4246570628 Hartrees