Li2SiO

LI3
/ |
SI1 - O2
\ |
LI4
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

SI1 charge=-0.353
O2 charge=-0.180
LI3 charge= 0.269
LI4 charge= 0.265
with a dipole moment of 5.35228 Debye

Bond Lengths:

between SI1 and O2: distance=1.711 ang___ between SI1 and LI3: distance=2.491 ang___
between SI1 and LI4: distance=2.492 ang___ between O2 and LI3: distance=1.866 ang___
between O2 and LI4: distance=1.862 ang___

Bond Angles:

for LI3-SI1-O2: angle=48.47 deg___ for LI4-SI1-O2: angle=48.32 deg___

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Bond Orders (Mulliken):

between SI1 and O2: order=0.434___ between SI1 and LI3: order=0.569___
between SI1 and LI4: order=0.567___ between O2 and LI3: order=0.334___
between O2 and LI4: order=0.335___

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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 Si1-O2 with 1.9935 electrons
__has 10.37% Si 1 character in a s0.20 p3 d0.10 hybrid
__has 89.63% O 2 character in a sp2.78 hybrid

2. A bonding orbital for Si1-O2 with 1.9934 electrons
__has 8.62% Si 1 character in a s0.11 p3 d0.12 hybrid
__has 91.38% O 2 character in a s0.49 p3 hybrid

11. A lone pair orbital for Si1 with 1.9389 electrons
__made from a sp0.09 hybrid

12. A lone pair orbital for Si1 with 1.7720 electrons
__made from a p-pi orbital (100.00% p)

13. A lone pair orbital for O2 with 1.9828 electrons
__made from a p-pi orbital ( 99.98% p)

14. A lone pair orbital for O2 with 1.9745 electrons
__made from a sp0.67 hybrid

15. A lone pair orbital for Li3 with 0.1459 electrons
__made from a sp0.21 hybrid

16. A lone pair orbital for Li4 with 0.1453 electrons
__made from a sp0.21 hybrid

-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 O 2 Li 3 Li 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 bonding donor orbital, 1, for Si1-O2 with the lone pair acceptor orbital, 15, for Li3 is 4.97 kJ/mol.

The interaction of the second bonding donor orbital, 2, for Si1-O2 with the lone pair acceptor orbital, 15, for Li3 is 2.30 kJ/mol.

The interaction of lone pair donor orbital, 11, for Si1 with the lone pair acceptor orbital, 15, for Li3 is 45.1 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for Si1 with the lone pair acceptor orbital, 15, for Li3 is 125. kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the lone pair acceptor orbital, 15, for Li3 is 14.8 kJ/mol.

The interaction of bonding donor orbital, 1, for Si1-O2 with the lone pair acceptor orbital, 16, for Li4 is 4.97 kJ/mol.

The interaction of the second bonding donor orbital, 2, for Si1-O2 with the lone pair acceptor orbital, 16, for Li4 is 2.30 kJ/mol.

The interaction of lone pair donor orbital, 11, for Si1 with the lone pair acceptor orbital, 16, for Li4 is 45.2 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for Si1 with the lone pair acceptor orbital, 16, for Li4 is 124. kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O2 with the lone pair acceptor orbital, 16, for Li4 is 14.9 kJ/mol.

The interaction of lone pair donor orbital, 15, for Li3 with the antibonding acceptor orbital, 100, for Si1-O2 is 3.17 kJ/mol.

The interaction of lone pair donor orbital, 15, for Li3 with the second antibonding acceptor orbital, 101, for Si1-O2 is 2.42 kJ/mol.

The interaction of lone pair donor orbital, 16, for Li4 with the antibonding acceptor orbital, 100, for Si1-O2 is 3.17 kJ/mol.

The interaction of lone pair donor orbital, 16, for Li4 with the second antibonding acceptor orbital, 101, for Si1-O2 is 2.42 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.

18 ----- 0.581


17 ----- -1.120

16 ----- -1.726

15 ----- -2.053

14 -^-v- -2.608


13 -^-v- -6.232

12 -^-v- -7.214

11 -^-v- -7.760


10 -^-v- -9.972


9 -^-v- -21.88


8 -^-v- -50.32
7 -^-v- -50.34


6 -^-v- -93.06

5 -^-v- -93.33

4 -^-v- -93.63


3 -^-v- -135.6


2 -^-v- -504.9


1 -^-v- -1771.

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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 = -379.8336390283 Hartrees

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