B(OH)3, Boric acid

H7O3 - H4
\ /
O1 - B2
\
O5
/
H6
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=-0.772
B2 charge= 0.882
O3 charge=-0.773
H4 charge= 0.479
O5 charge=-0.774
H6 charge= 0.480
H7 charge= 0.479
with a dipole moment of 0.01174 Debye

Bond Lengths:

between O1 and B2: distance=1.387 ang___ between O1 and O3: distance=2.403 ang___
between O1 and O5: distance=2.402 ang___ between O1 and H7: distance=0.975 ang___
between B2 and O3: distance=1.387 ang___ between B2 and O5: distance=1.387 ang___
between O3 and H4: distance=0.975 ang___ between O3 and O5: distance=2.402 ang___
between O5 and H6: distance=0.975 ang___

Bond Angles:

for O3-B2-O1: angle=120.0 deg___ for H4-O3-B2: angle=111.8 deg___
for O5-B2-O1: angle=119.9 deg___ for H6-O5-B2: angle=111.7 deg___
for H7-O1-B2: angle=111.7 deg___

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Bond Orders (Mulliken):

between O1 and B2: order=1.226___ between O1 and O3: order=-0.153___
between O1 and O5: order=-0.153___ between O1 and H7: order=0.846___
between B2 and O3: order=1.226___ between B2 and O5: order=1.226___
between O3 and H4: order=0.846___ between O3 and O5: order=-0.153___
between O5 and H6: order=0.846___

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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 O1-B2 with 1.9960 electrons
__has 79.94% O 1 character in a sp1.37 hybrid
__has 20.06% B 2 character in a sp1.99 hybrid

2. A bonding orbital for O1-H7 with 1.9847 electrons
__has 74.97% O 1 character in a s0.81 p3 hybrid
__has 25.03% H 7 character in a s orbital

3. A bonding orbital for B2-O3 with 1.9960 electrons
__has 20.06% B 2 character in a sp1.99 hybrid
__has 79.94% O 3 character in a sp1.37 hybrid

4. A bonding orbital for B2-O5 with 1.9960 electrons
__has 20.06% B 2 character in a sp1.99 hybrid
__has 79.94% O 5 character in a sp1.37 hybrid

5. A bonding orbital for O3-H4 with 1.9847 electrons
__has 74.97% O 3 character in a s0.81 p3 hybrid
__has 25.03% H 4 character in a s orbital

6. A bonding orbital for O5-H6 with 1.9847 electrons
__has 74.97% O 5 character in a s0.81 p3 hybrid
__has 25.03% H 6 character in a s orbital

11. A lone pair orbital for O1 with 1.9737 electrons
__made from a sp1.73 hybrid

12. A lone pair orbital for O1 with 1.8943 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

13. A lone pair orbital for B2 with 0.3071 electrons
__made from a p-pi orbital (100.00% p)

14. A lone pair orbital for O3 with 1.9738 electrons
__made from a sp1.73 hybrid

15. A lone pair orbital for O3 with 1.8943 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

16. A lone pair orbital for O5 with 1.9738 electrons
__made from a sp1.73 hybrid

17. A lone pair orbital for O5 with 1.8943 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

-With core pairs on: O 1 B 2 O 3 O 5 -

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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, 2, for O1-H7 with the antibonding acceptor orbital, 112, for B2-O5 is 26.7 kJ/mol.

The interaction of bonding donor orbital, 5, for O3-H4 with the antibonding acceptor orbital, 109, for O1-B2 is 26.7 kJ/mol.

The interaction of bonding donor orbital, 6, for O5-H6 with the antibonding acceptor orbital, 111, for B2-O3 is 26.7 kJ/mol.

The interaction of lone pair donor orbital, 11, for O1 with the antibonding acceptor orbital, 111, for B2-O3 is 40.9 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O1 with the lone pair acceptor orbital, 13, for B2 is 250. kJ/mol.

The interaction of lone pair donor orbital, 14, for O3 with the antibonding acceptor orbital, 112, for B2-O5 is 40.8 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O3 with the lone pair acceptor orbital, 13, for B2 is 250. kJ/mol.

The interaction of lone pair donor orbital, 16, for O5 with the antibonding acceptor orbital, 109, for O1-B2 is 40.8 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O5 with the lone pair acceptor orbital, 13, for B2 is 250. 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.

20 ----- 1.046 19 ----- 1.042

18 ----- 0.889

17 ----- 0.187


16 -^-v- -7.776 15 -^-v- -7.778


14 -^-v- -8.897

13 -^-v- -9.226 12 -^-v- -9.231

11 -^-v- -10.00


10 -^-v- -13.47 9 -^-v- -13.48

8 -^-v- -14.24


7 -^-v- -24.97 6 -^-v- -24.98


5 -^-v- -26.07


4 -^-v- -176.7


3 -^-v- -506.8 2 -^-v- -506.8 1 -^-v- -506.8

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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 = -252.5932970848 Hartrees

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