Carbon dioxide..water Neutral Complex

O3H6
|| /
C1O2
|| \
O4H5
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= 0.660
O2 charge=-0.750
O3 charge=-0.344
O4 charge=-0.333
H5 charge= 0.384
H6 charge= 0.384
with a dipole moment of 2.35885 Debye

Bond Lengths:

between C1 and O3: distance=1.180 ang___ between C1 and O4: distance=1.179 ang___
between O2 and H5: distance=0.973 ang___ between O2 and H6: distance=0.973 ang___
between O3 and O4: distance=2.358 ang___

Bond Angles:

for O3-C1-O2: angle=90.68 deg___ for O4-C1-O2: angle=91.76 deg___
for H5-O2-C1: angle=115.8 deg___ for H6-O2-C1: angle=108.2 deg___

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Bond Orders (Mulliken):

between C1 and O3: order=1.865___ between C1 and O4: order=1.895___
between O2 and H5: order=0.882___ between O2 and H6: order=0.882___
between O3 and O4: order=0.204___

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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-O3 with 1.9991 electrons
__has 36.13% C 1 character in a sp1.00 hybrid
__has 63.87% O 3 character in a sp1.80 hybrid

2. A bonding orbital for C1-O4 with 1.9991 electrons
__has 36.13% C 1 character in a sp1.00 hybrid
__has 63.87% O 4 character in a sp1.80 hybrid

3. A bonding orbital for C1-O4 with 1.9982 electrons
__has 19.55% C 1 character in a p-pi orbital ( 99.12% p 0.88% d)
__has 80.45% O 4 character in a p-pi orbital ( 99.78% p 0.22% d)

4. A bonding orbital for C1-O4 with 1.9981 electrons
__has 19.20% C 1 character in a p-pi orbital ( 99.09% p 0.90% d)
__has 80.80% O 4 character in a p3 hybrid

5. A bonding orbital for O2-H5 with 1.9994 electrons
__has 73.59% O 2 character in a s0.93 p3 hybrid
__has 26.41% H 5 character in a s orbital

6. A bonding orbital for O2-H6 with 1.9993 electrons
__has 73.61% O 2 character in a s0.92 p3 hybrid
__has 26.39% H 6 character in a s orbital

11. A lone pair orbital for O2 with 1.9984 electrons
__made from a sp1.47 hybrid

12. A lone pair orbital for O2 with 1.9967 electrons
__made from a s0.42 p3 hybrid

13. A lone pair orbital for O3 with 1.9706 electrons
__made from a sp0.55 hybrid

14. A lone pair orbital for O3 with 1.6782 electrons
__made from a p3 hybrid

15. A lone pair orbital for O3 with 1.6726 electrons
__made from a p-pi orbital ( 99.79% p 0.21% d)

16. A lone pair orbital for O4 with 1.9706 electrons
__made from a sp0.55 hybrid

105. A antibonding orbital for C1-O4 with 0.3115 electrons
__has 80.45% C 1 character in a p-pi orbital ( 99.12% p 0.88% d)
__has 19.55% O 4 character in a p-pi orbital ( 99.78% p 0.22% d)

106. A antibonding orbital for C1-O4 with 0.3071 electrons
__has 80.80% C 1 character in a p-pi orbital ( 99.09% p 0.90% d)
__has 19.20% O 4 character in a p3 hybrid

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

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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, 13, for O3 with the antibonding acceptor orbital, 104, for C1-O4 is 88.4 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O3 with the third antibonding acceptor orbital, 106, for C1-O4 is 741. kJ/mol.

The interaction of the third lone pair donor orbital, 15, for O3 with the second antibonding acceptor orbital, 105, for C1-O4 is 753. kJ/mol.

The interaction of lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 103, for C1-O3 is 88.4 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O2 with the third antibonding acceptor orbital, 106, for C1-O4 is 3.89 kJ/mol.

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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 ----- 1.098

19 ----- 0.117


18 ----- -0.408
17 ----- -0.468


16 -^-v- -7.528


15 -^-v- -8.803
14 -^-v- -8.835

13 -^-v- -9.449


12 -^-v- -12.38
11 -^-v- -12.39
10 -^-v- -12.41

9 -^-v- -13.41
8 -^-v- -13.45


7 -^-v- -25.26


6 -^-v- -27.61

5 -^-v- -28.54


4 -^-v- -271.0


3 -^-v- -506.6


2 -^-v- -508.3 1 -^-v- -508.3

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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 = -265.1273397360 Hartrees

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