## H2OC

 H3 | O1 - H2 / C4
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= 0.406
H2 charge= 0.114
H3 charge= 0.115
C4 charge=-0.635
with a dipole moment of 4.92092 Debye

## Bond Lengths:

between O1 and H2: distance=1.053 ang___ between O1 and H3: distance=1.053 ang___
between O1 and C4: distance=1.356 ang___ between H2 and C4: distance=2.159 ang___
between H3 and C4: distance=2.159 ang___

## Bond Angles:

for H3-O1-H2: angle=106.3 deg___ for C4-O1-H2: angle=126.8 deg___

## Bond Orders (Mulliken):

between O1 and H2: order=0.704___ between O1 and H3: order=0.704___
between O1 and C4: order=0.473___ between H2 and C4: order=0.099___
between H3 and C4: order=0.100___

## 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 O1-H2 with 1.9953 electrons
__has 78.69% O 1 character in a s0.99 p3 hybrid
__has 21.31% H 2 character in a s orbital

2. A bonding orbital for O1-H3 with 1.9953 electrons
__has 78.69% O 1 character in a s0.99 p3 hybrid
__has 21.31% H 3 character in a s orbital

3. A bonding orbital for O1-C4 with 1.9983 electrons
__has 82.23% O 1 character in a sp0.99 hybrid
__has 17.77% C 4 character in a s0.48 p3 hybrid

6. A lone pair orbital for O1 with 1.9318 electrons
__made from a p-pi orbital (100.00% p)

7. A lone pair orbital for C4 with 1.9881 electrons
__made from a sp0.12 hybrid

8. A lone pair orbital for C4 with 1.8226 electrons
__made from a p-pi orbital ( 99.91% p 0.09% d)

-With core pairs on: O 1 C 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 lone pair donor orbital, 6, for O1 with the third lone pair acceptor orbital, 9, for C4 is 171. kJ/mol.

The interaction of the second lone pair donor orbital, 8, for C4 with the antibonding acceptor orbital, 58, for O1-H2 is 102. kJ/mol.

The interaction of the second lone pair donor orbital, 8, for C4 with the antibonding acceptor orbital, 59, for O1-H3 is 102. 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.

12 ----- 4.138

11 ----- 0.025

10 ----- -1.887

9 ----- -2.545

8 -^-v- -2.995

7 -^-v- -7.607

6 -^-v- -11.86

5 -^-v- -15.93

4 -^-v- -18.04

3 -^-v- -29.02

2 -^-v- -267.2

1 -^-v- -511.2

## 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 = -114.2912518109 Hartrees