## CO...H2O complex

 C3 \ O1 H2 - O5 | H4
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

O1 charge= 0.094
H2 charge= 0.288
C3 charge=-0.037
H4 charge= 0.356
O5 charge=-0.701
with a dipole moment of 2.22030 Debye

## Bond Lengths:

between O1 and C3: distance=1.147 ang___ between H2 and O5: distance=0.975 ang___
between H4 and O5: distance=0.973 ang___

## Bond Angles:

for C3-O1-H2: angle=154.2 deg___ for H4-H2-O1: angle=137.1 deg___
for O5-H2-O1: angle=174.0 deg___

## Bond Orders (Mulliken):

between O1 and C3: order=2.092___ between H2 and O5: order=0.867___
between H4 and O5: order=0.894___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for O1-C3 with 2.0000 electrons
__has 80.11% O 1 character in a p-pi orbital ( 99.75% p 0.25% d)
__has 19.89% C 3 character in a p-pi orbital ( 98.88% p 1.12% d)

2. A bonding orbital for O1-C3 with 1.9990 electrons
__has 79.75% O 1 character in a s0.06 p3 hybrid
__has 20.25% C 3 character in a p3 hybrid

3. A bonding orbital for O1-C3 with 1.9987 electrons
__has 72.06% O 1 character in a sp1.27 hybrid
__has 27.94% C 3 character in a sp2.69 hybrid

4. A bonding orbital for H2-O5 with 1.9993 electrons
__has 26.32% H 2 character in a s orbital
__has 73.68% O 5 character in a s0.93 p3 hybrid

5. A bonding orbital for H4-O5 with 1.9995 electrons
__has 26.87% H 4 character in a s orbital
__has 73.13% O 5 character in a s0.90 p3 hybrid

9. A lone pair orbital for O1 with 1.9892 electrons
__made from a sp0.83 hybrid

10. A lone pair orbital for C3 with 1.9983 electrons
__made from a sp0.33 hybrid

11. A lone pair orbital for O5 with 1.9985 electrons
__made from a sp0.88 hybrid

12. A lone pair orbital for O5 with 1.9981 electrons
__made from a p3 hybrid

-With core pairs on: O 1 C 3 O 5 -

#### 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.

## 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.

16 ----- 2.578

15 ----- 0.554

14 ----- -2.735
13 ----- -2.752

12 -^-v- -7.053

11 -^-v- -8.988

10 -^-v- -9.433

9 -^-v- -12.36 8 -^-v- -12.36

7 -^-v- -12.99

6 -^-v- -14.70

5 -^-v- -24.82

4 -^-v- -29.55

3 -^-v- -270.2

2 -^-v- -506.2

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 = -189.8112417958 Hartrees