HB=O..H2O, attempt at HOBH2->O

O3H5H6
|| | /
B1O2
|
H4
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

B1 charge= 0.439
O2 charge=-0.747
O3 charge=-0.492
H4 charge= 0.008
H5 charge= 0.389
H6 charge= 0.402
with a dipole moment of 1.70810 Debye

Bond Lengths:

between B1 and O3: distance=1.223 ang___ between B1 and H4: distance=1.180 ang___
between O2 and H5: distance=0.975 ang___ between O2 and H6: distance=0.979 ang___

Bond Angles:

for O3-B1-O2: angle=95.78 deg___ for H4-B1-O2: angle=91.48 deg___
for H5-O2-B1: angle=107.5 deg___ for H6-O2-B1: angle=78.06 deg___

Top of page.

Bond Orders (Mulliken):

between B1 and O3: order=2.006___ between B1 and H4: order=0.996___
between O2 and H5: order=0.883___ between O2 and H6: order=0.877___

Top of page.

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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for B1-O3 with 1.9995 electrons
__has 16.00% B 1 character in a p3 hybrid
__has 84.00% O 3 character in a s0.06 p3 hybrid

2. A bonding orbital for B1-O3 with 1.9978 electrons
__has 20.55% B 1 character in a sp1.60 hybrid
__has 79.45% O 3 character in a sp1.16 hybrid

3. A bonding orbital for B1-O3 with 1.9984 electrons
__has 14.98% B 1 character in a s0.09 p3 hybrid
__has 85.02% O 3 character in a s0.18 p3 hybrid

4. A bonding orbital for B1-H4 with 1.9982 electrons
__has 44.92% B 1 character in a sp0.74 hybrid
__has 55.08% H 4 character in a s orbital

5. A bonding orbital for O2-H5 with 1.9994 electrons
__has 73.63% O 2 character in a s0.90 p3 hybrid
__has 26.37% H 5 character in a s orbital

6. A bonding orbital for O2-H6 with 1.9991 electrons
__has 74.25% O 2 character in a s0.91 p3 hybrid
__has 25.75% H 6 character in a s orbital

10. A lone pair orbital for O2 with 1.9983 electrons
__made from a sp1.30 hybrid

11. A lone pair orbital for O2 with 1.9843 electrons
__made from a s0.33 p3 hybrid

12. A lone pair orbital for O3 with 1.9866 electrons
__made from a sp1.18 hybrid

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

Top of page.

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 the second lone pair donor orbital, 11, for O2 with the second antibonding acceptor orbital, 86, for B1-O3 is 5.94 kJ/mol.

The interaction of the second lone pair donor orbital, 11, for O2 with the third antibonding acceptor orbital, 87, for B1-O3 is 14.8 kJ/mol.

Top of page.

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.

16 ----- 1.044

15 ----- 0.249


14 ----- -0.827

13 ----- -1.091


12 -^-v- -7.546


11 -^-v- -8.786

10 -^-v- -9.006

9 -^-v- -9.726

8 -^-v- -9.848


7 -^-v- -11.67


6 -^-v- -13.56


5 -^-v- -24.26


4 -^-v- -25.48


3 -^-v- -176.1


2 -^-v- -506.5

1 -^-v- -506.9

Top of page.

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 = -177.2086141296 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page