BO2NO, BO2...NO complex

O3
||
B4N1 E O2
|
O5
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

N1 charge= 0.166
O2 charge= 0.154
O3 charge=-0.505
B4 charge= 0.693
O5 charge=-0.508
with a dipole moment of 2.78351 Debye

Bond Lengths:

between N1 and O2: distance=1.134 ang___ between N1 and O3: distance=2.249 ang___
between N1 and B4: distance=2.037 ang___ between N1 and O5: distance=2.272 ang___
between O3 and B4: distance=1.284 ang___ between B4 and O5: distance=1.282 ang___

Bond Angles:

for O3-N1-O2: angle=113.1 deg___ for B4-N1-O2: angle=118.9 deg___
for O5-N1-O2: angle=113.3 deg___

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Bond Orders (Mulliken):

between N1 and O2: order=2.262___ between N1 and O3: order=0.219___
between N1 and B4: order=0.150___ between N1 and O5: order=0.207___
between O3 and B4: order=1.525___ between B4 and O5: order=1.545___

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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 N1-O2 with 1.9993 electrons
__has 31.16% N 1 character in a p-pi orbital ( 99.27% p 0.72% d)
__has 68.84% O 2 character in a p3 hybrid

2. A bonding orbital for N1-O2 with 1.9991 electrons
__has 39.50% N 1 character in a sp2.79 hybrid
__has 60.50% O 2 character in a sp1.88 hybrid

3. A bonding orbital for N1-O2 with 1.9967 electrons
__has 30.30% N 1 character in a p3 hybrid
__has 69.70% O 2 character in a p3 hybrid

4. A bonding orbital for O3-B4 with 1.9956 electrons
__has 77.64% O 3 character in a sp1.37 hybrid
__has 22.36% B 4 character in a sp0.99 hybrid

5. A bonding orbital for B4-O5 with 1.9949 electrons
__has 22.38% B 4 character in a sp1.08 hybrid
__has 77.62% O 5 character in a sp1.35 hybrid

6. A bonding orbital for B4-O5 with 1.8422 electrons
__has 12.46% B 4 character in a s0.06 p3 d0.05 hybrid
__has 87.54% O 5 character in a s0.06 p3 hybrid

12. A lone pair orbital for N1 with 1.9827 electrons
__made from a sp0.33 hybrid

13. A lone pair orbital for O2 with 1.9916 electrons
__made from a sp0.52 hybrid

14. A lone pair orbital for O3 with 1.9691 electrons
__made from a sp0.80 hybrid

15. A lone pair orbital for O3 with 1.8046 electrons
__made from a p3 hybrid

16. A lone pair orbital for O3 with 1.6266 electrons
__made from a s0.07 p3 hybrid

17. A lone pair orbital for B4 with 0.3819 electrons
__made from a p3 hybrid

18. A lone pair orbital for O5 with 1.9691 electrons
__made from a sp0.80 hybrid

19. A lone pair orbital for O5 with 1.8008 electrons
__made from a p3 hybrid

115. A antibonding orbital for N1-O2 with 0.1617 electrons
__has 68.84% N 1 character in a p-pi orbital ( 99.27% p 0.72% d)
__has 31.16% O 2 character in a p3 hybrid

117. A antibonding orbital for N1-O2 with 0.1604 electrons
__has 69.70% N 1 character in a p3 hybrid
__has 30.30% O 2 character in a p3 hybrid

120. A antibonding orbital for B4-O5 with 0.1931 electrons
__has 87.54% B 4 character in a s0.06 p3 d0.05 hybrid
__has 12.46% O 5 character in a s0.06 p3 hybrid

-With core pairs on: N 1 O 2 O 3 B 4 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 the second bonding donor orbital, 2, for N1-O2 with the second antibonding acceptor orbital, 120, for B4-O5 is 3.01 kJ/mol.

The interaction of the third bonding donor orbital, 3, for N1-O2 with the second antibonding acceptor orbital, 120, for B4-O5 is 10.4 kJ/mol.

The interaction of lone pair donor orbital, 12, for N1 with the antibonding acceptor orbital, 118, for O3-B4 is 2.92 kJ/mol.

The interaction of lone pair donor orbital, 12, for N1 with the second antibonding acceptor orbital, 120, for B4-O5 is 66.0 kJ/mol.

The interaction of the third antibonding donor orbital, 117, for N1-O2 with the second antibonding acceptor orbital, 120, for B4-O5 is 26.2 kJ/mol.

The interaction of bonding donor orbital, 4, for O3-B4 with the third antibonding acceptor orbital, 117, for N1-O2 is 12.0 kJ/mol.

The interaction of bonding donor orbital, 5, for B4-O5 with the third antibonding acceptor orbital, 117, for N1-O2 is 8.91 kJ/mol.

The interaction of the second bonding donor orbital, 6, for B4-O5 with the antibonding acceptor orbital, 115, for N1-O2 is 58.5 kJ/mol.

The interaction of the second bonding donor orbital, 6, for B4-O5 with the third antibonding acceptor orbital, 117, for N1-O2 is 142. kJ/mol.

The interaction of lone pair donor orbital, 14, for O3 with the antibonding acceptor orbital, 115, for N1-O2 is 2.25 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 115, for N1-O2 is 88.7 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O3 with the third antibonding acceptor orbital, 117, for N1-O2 is 70.1 kJ/mol.

The interaction of lone pair donor orbital, 17, for B4 with the second antibonding acceptor orbital, 116, for N1-O2 is 2.25 kJ/mol.

The interaction of lone pair donor orbital, 14, for O3 with the antibonding acceptor orbital, 119, for B4-O5 is 52.9 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O3 with the lone pair acceptor orbital, 17, for B4 is 477. kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 118, for O3-B4 is 37.9 kJ/mol.

The interaction of the third lone pair donor orbital, 16, for O3 with the second antibonding acceptor orbital, 120, for B4-O5 is 357. kJ/mol.

The interaction of lone pair donor orbital, 18, for O5 with the antibonding acceptor orbital, 118, for O3-B4 is 49.9 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O5 with the lone pair acceptor orbital, 17, for B4 is 489. kJ/mol.

The interaction of the second antibonding donor orbital, 120, for B4-O5 with the antibonding acceptor orbital, 119, for B4-O5 is 20.6 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.

22 ----- 0.641


21 ----- -0.707


20 ----- -5.755

19 ----- -5.934


18 -^-v- -7.604

17 -^-v- -8.314


16 -^-v- -9.348

15 -^-v- -9.662

14 -^-v- -10.21

13 -^-v- -10.71


12 -^-v- -14.43

11 -^-v- -15.35

10 -^-v- -15.64


9 -^-v- -18.78


8 -^-v- -24.42

7 -^-v- -24.69


6 -^-v- -34.43


5 -^-v- -176.5


4 -^-v- -384.6


3 -^-v- -507.0
2 -^-v- -507.0


1 -^-v- -512.8

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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 = -305.3659452455 Hartrees

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