## K2O, potassium oxide

 K1 - O2 - K3
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

K1 charge= 0.663
O2 charge=-1.327
K3 charge= 0.664
with a dipole moment of 0.00109 Debye

## Bond Lengths:

between K1 and K3: distance=4.762 ang___

## Bond Angles:

for K3-O2-K1: angle=179.9 deg___

## Bond Orders (Mulliken):

between K1 and K3: order=1.020___

## 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 antibonding orbital for K1-K3 with 1.8751 electrons
__has 50.00% K 1 character in a s orbital
__has 50.00% K 3 character in a s orbital

21. A lone pair orbital for K1 with 1.9898 electrons

22. A lone pair orbital for O2 with 1.9861 electrons

23. A lone pair orbital for O2 with 0.1299 electrons
__made from a p-pi orbital (100.00% p)

26. A lone pair orbital for K3 with 1.9898 electrons

-With core pairs on: K 1 K 1 K 1 K 1 K 1 K 1 K 1 K 1 K 1 O 2 K 3 K 3 K 3 K 3 K 3 K 3 K 3 K 3 K 3 -

#### 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 antibonding donor orbital, 1, for K1-K3 with the second lone pair acceptor orbital, 23, for O2 is 590. kJ/mol.

The interaction of antibonding donor orbital, 1, for K1-K3 with the third lone pair acceptor orbital, 24, for O2 is 219. kJ/mol.

The interaction of lone pair donor orbital, 21, for K1 with the third lone pair acceptor orbital, 24, for O2 is 3.47 kJ/mol.

The interaction of lone pair donor orbital, 21, for K1 with the 4th lone pair acceptor orbital, 25, for O2 is 2.21 kJ/mol.

The interaction of lone pair donor orbital, 26, for K3 with the third lone pair acceptor orbital, 24, for O2 is 3.47 kJ/mol.

The interaction of lone pair donor orbital, 26, for K3 with the 4th lone pair acceptor orbital, 25, for O2 is 2.21 kJ/mol.

The interaction of lone pair donor orbital, 22, for O2 with the bonding acceptor orbital, 72, for K1-K3 is 14.3 kJ/mol.

The interaction of the second lone pair donor orbital, 23, for O2 with the third lone pair acceptor orbital, 24, for O2 is 552. 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.

27 ----- 0.570 26 ----- 0.565

25 ----- -1.077

24 ----- -1.375

23 -^-v- -1.879 22 -^-v- -1.885

21 -^-v- -2.291

20 -^-v- -15.25

19 -^-v- -17.13

18 -^-v- -17.40 17 -^-v- -17.41 16 -^-v- -17.41 15 -^-v- -17.41

14 -^-v- -17.58

13 -^-v- -33.34 12 -^-v- -33.35

11 -^-v- -278.5 10 -^-v- -278.5 9 -^-v- -278.5 8 -^-v- -278.5
7 -^-v- -278.6 6 -^-v- -278.6

5 -^-v- -347.9 4 -^-v- -347.9

3 -^-v- -500.8

2 -^-v- -3493. 1 -^-v- -3493.

## 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 = -1275.0843496534 Hartrees