molecular orbital energies, or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
N1 charge= 0.491N2 charge= 0.501
O3 charge=-0.246
O4 charge=-0.246
O5 charge=-0.249
O6 charge=-0.250
with a dipole moment of 0.00242 Debye
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1. A bonding orbital for N1-N2 with 1.9571 electrons
2. A bonding orbital for N1-O3 with 1.9915 electrons
3. A bonding orbital for N1-O3 with 1.9966 electrons
4. A bonding orbital for N1-O4 with 1.9915 electrons
5. A bonding orbital for N2-O5 with 1.9915 electrons
6. A bonding orbital for N2-O6 with 1.9915 electrons
7. A bonding orbital for N2-O6 with 1.9966 electrons
14. A lone pair orbital for O3 with 1.9806 electrons
15. A lone pair orbital for O3 with 1.8164 electrons
16. A lone pair orbital for O4 with 1.9806 electrons
17. A lone pair orbital for O4 with 1.8170 electrons
18. A lone pair orbital for O4 with 1.4977 electrons
19. A lone pair orbital for O5 with 1.9806 electrons
20. A lone pair orbital for O5 with 1.8166 electrons
21. A lone pair orbital for O5 with 1.4980 electrons
22. A lone pair orbital for O6 with 1.9806 electrons
23. A lone pair orbital for O6 with 1.8170 electrons
138. A antibonding orbital for N1-N2 with 0.6041 electrons
140. A antibonding orbital for N1-O3 with 0.4909 electrons
144. A antibonding orbital for N2-O6 with 0.4907 electrons
-With core pairs on: N 1 N 2 O 3 O 4 O 5 O 6 -
The interaction of the second bonding donor orbital, 3, for N1-O3 with
the third lone pair acceptor orbital, 18, for O4 is 55.7 kJ/mol.
The interaction of the second bonding donor orbital, 3, for N1-O3 with
the second antibonding acceptor orbital, 140, for N1-O3 is 20.4 kJ/mol.
The interaction of the second bonding donor orbital, 7, for N2-O6 with
the third lone pair acceptor orbital, 21, for O5 is 55.7 kJ/mol.
The interaction of the second bonding donor orbital, 7, for N2-O6 with
the second antibonding acceptor orbital, 144, for N2-O6 is 20.4 kJ/mol.
The interaction of lone pair donor orbital, 14, for O3 with
the antibonding acceptor orbital, 141, for N1-O4 is 40.0 kJ/mol.
The interaction of the second lone pair donor orbital, 15, for O3 with
the antibonding acceptor orbital, 138, for N1-N2 is 337. kJ/mol.
The interaction of the second lone pair donor orbital, 15, for O3 with
the antibonding acceptor orbital, 141, for N1-O4 is 61.8 kJ/mol.
The interaction of lone pair donor orbital, 16, for O4 with
the antibonding acceptor orbital, 139, for N1-O3 is 40.0 kJ/mol.
The interaction of the second lone pair donor orbital, 17, for O4 with
the antibonding acceptor orbital, 138, for N1-N2 is 335. kJ/mol.
The interaction of the second lone pair donor orbital, 17, for O4 with
the antibonding acceptor orbital, 139, for N1-O3 is 61.7 kJ/mol.
The interaction of the third lone pair donor orbital, 18, for O4 with
the second antibonding acceptor orbital, 140, for N1-O3 is 1174 kJ/mol.
The interaction of lone pair donor orbital, 19, for O5 with
the antibonding acceptor orbital, 143, for N2-O6 is 40.0 kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O5 with
the antibonding acceptor orbital, 138, for N1-N2 is 336. kJ/mol.
The interaction of the second lone pair donor orbital, 20, for O5 with
the antibonding acceptor orbital, 143, for N2-O6 is 61.7 kJ/mol.
The interaction of the third lone pair donor orbital, 21, for O5 with
the second antibonding acceptor orbital, 144, for N2-O6 is 1173 kJ/mol.
The interaction of lone pair donor orbital, 22, for O6 with
the antibonding acceptor orbital, 142, for N2-O5 is 40.0 kJ/mol.
The interaction of the second lone pair donor orbital, 23, for O6 with
the antibonding acceptor orbital, 138, for N1-N2 is 335. kJ/mol.
The interaction of the second lone pair donor orbital, 23, for O6 with
the antibonding acceptor orbital, 142, for N2-O5 is 61.7 kJ/mol.
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27 ----- 3.036
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Total electronic energy = -410.3841977985 Hartrees
Bond Lengths:
between N1 and N2: distance=1.868 ang___
between N1 and O3: distance=1.208 ang___
between N1 and O4: distance=1.209 ang___
between N2 and O5: distance=1.209 ang___
between N2 and O6: distance=1.209 ang___
Bond Angles:
for O3-N1-N2: angle=112.8 deg___
for O4-N1-N2: angle=112.6 deg___
for O5-N2-N1: angle=112.8 deg___
for O6-N2-N1: angle=112.7 deg___
Bond Orders (Mulliken):
between N1 and N2: order=0.533___
between N1 and O3: order=1.599___
between N1 and O4: order=1.598___
between N2 and O5: order=1.598___
between N2 and O6: order=1.598___
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
__has 49.99% N 1 character in a s0.66 p3 hybrid
__has 50.01% N 2 character in a s0.66 p3 hybrid
__has 50.05% N 1 character in a sp1.40 hybrid
__has 49.95% O 3 character in a s0.92 p3 hybrid
__has 33.15% N 1 character in a p-pi orbital ( 99.58% p 0.42% d)
__has 66.85% O 3 character in a p-pi orbital ( 99.81% p 0.19% d)
__has 50.06% N 1 character in a sp1.40 hybrid
__has 49.94% O 4 character in a s0.92 p3 hybrid
__has 50.06% N 2 character in a sp1.40 hybrid
__has 49.94% O 5 character in a s0.92 p3 hybrid
__has 50.05% N 2 character in a sp1.40 hybrid
__has 49.95% O 6 character in a s0.92 p3 hybrid
__has 33.16% N 2 character in a p-pi orbital ( 99.58% p 0.42% d)
__has 66.84% O 6 character in a p-pi orbital ( 99.81% p 0.19% d)
__made from a sp0.32 hybrid
__made from a p3 hybrid
__made from a sp0.32 hybrid
__made from a p3 hybrid
__made from a p-pi orbital ( 99.82% p 0.18% d)
__made from a sp0.32 hybrid
__made from a p3 hybrid
__made from a p-pi orbital ( 99.82% p 0.18% d)
__made from a sp0.32 hybrid
__made from a p3 hybrid
__has 50.01% N 1 character in a s0.66 p3 hybrid
__has 49.99% N 2 character in a s0.66 p3 hybrid
__has 66.85% N 1 character in a p-pi orbital ( 99.58% p 0.42% d)
__has 33.15% O 3 character in a p-pi orbital ( 99.81% p 0.19% d)
__has 66.84% N 2 character in a p-pi orbital ( 99.58% p 0.42% d)
__has 33.16% O 6 character in a p-pi orbital ( 99.81% p 0.19% d)
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.
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.
26 ----- -3.694
25 ----- -3.887
24 ----- -4.703
23 -^-v- -7.776
22 -^-v- -8.512
21 -^-v- -9.496
20 -^-v- -9.573
19 -^-v- -9.777
18 -^-v- -12.30
17 -^-v- -14.06
16 -^-v- -14.26 15 -^-v- -14.27
14 -^-v- -15.10
13 -^-v- -15.36
12 -^-v- -16.05
11 -^-v- -18.30
10 -^-v- -28.56
9 -^-v- -28.88
8 -^-v- -32.22
7 -^-v- -32.79
6 -^-v- -384.6 5 -^-v- -384.6
4 -^-v- -509.5 3 -^-v- -509.5 2 -^-v- -509.5 1 -^-v- -509.5
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.
Thanks to
ChemAxon
for the use of their MarvinView applet.