## HOC•

 H3 \ O1 - C2
The multiplicity is 2.

## Atomic Charges and Dipole Moment

O1 charge=-0.132
C2 charge=-0.242
H3 charge= 0.375
with a dipole moment of 2.91250 Debye

## Bond Lengths:

between O1 and C2: distance=1.286 ang___ between O1 and H3: distance=1.007 ang___
between C2 and H3: distance=1.949 ang___

## Bond Angles:

for H3-O1-C2: angle=115.8 deg___

## Bond Orders (Mulliken):

between O1 and C2: order=0.965___ between O1 and H3: order=0.805___
between C2 and H3: order=0.052___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for O1-C2 with 0.9997 electrons
__has 89.17% O 1 character in a p-pi orbital ( 99.90% p 0.10% d)
__has 10.83% C 2 character in a p-pi orbital ( 98.70% p 1.30% d)

2. A bonding orbital for O1-C2 with 0.9996 electrons
__has 74.53% O 1 character in a sp1.68 hybrid
__has 25.47% C 2 character in a s0.69 p3 hybrid

3. A bonding orbital for O1-H3 with 0.9978 electrons
__has 73.62% O 1 character in a s0.75 p3 hybrid
__has 26.38% H 3 character in a s orbital

6. A lone pair orbital for O1 with 0.9974 electrons

7. A lone pair orbital for C2 with 0.9997 electrons

8. A lone pair orbital for C2 with 0.9724 electrons
__made from a s0.13 p3 hybrid

-With core pairs on: O 1 C 2 -

#### Up Electrons

1. A bonding orbital for O1-C2 with 0.9997 electrons
__has 76.08% O 1 character in a sp1.62 hybrid
__has 23.92% C 2 character in a s0.89 p3 hybrid

2. A bonding orbital for O1-H3 with 0.9861 electrons
__has 78.04% O 1 character in a s0.79 p3 hybrid
__has 21.96% H 3 character in a s orbital

5. A lone pair orbital for O1 with 0.9736 electrons

6. A lone pair orbital for O1 with 0.9136 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

7. A lone pair orbital for C2 with 0.9984 electrons

-With core pairs on: O 1 C 2 -

#### 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, 2, for O1-H3 with the third lone pair acceptor orbital, 9, for C2 is 21.7 kJ/mol.

The interaction of lone pair donor orbital, 5, for O1 with the third lone pair acceptor orbital, 9, for C2 is 51.5 kJ/mol.

The interaction of the second lone pair donor orbital, 6, for O1 with the second lone pair acceptor orbital, 8, for C2 is 209. 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. Only the spin up electron orbital energies are given.

12 ----- 4.661

11 ----- 3.554

10 ----- -0.380

9 ----- -3.086

8 -^--- -4.036

7 -^-v- -8.579

6 -^-v- -11.24

5 -^-v- -12.36

4 -^-v- -17.33

3 -^-v- -28.41

2 -^-v- -268.9

1 -^-v- -509.5

## 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 = -113.8274164881 Hartrees