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.
C1 charge=-0.513
N2 charge= 0.647
H3 charge= 0.205
H4 charge= 0.205
H5 charge= 0.206
N6 charge=-0.375
N7 charge=-0.375
with a dipole moment of 4.82007 Debye
between N2 and N6: distance=1.280 ang___
between N2 and N7: distance=1.280 ang___
between N6 and N7: distance=1.912 ang___
for H3-C1-N2: angle=107.8 deg___
for H4-C1-N2: angle=108.0 deg___
for H5-C1-N2: angle=107.8 deg___
for N6-N2-C1: angle=131.6 deg___
for N7-N2-C1: angle=131.6 deg___
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between N2 and N6: order=0.447___
between N2 and N7: order=0.447___
between N6 and N7: order=0.169___
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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.
9. A lone pair orbital for N2 with 1.9934 electrons
__made from a sp0.77 hybrid
10. A lone pair orbital for N2 with 1.9830 electrons
__made from a p-pi orbital ( 93.96% p 6.04% d)
11. A lone pair orbital for N2 with 1.9669 electrons
__made from a p-pi orbital ( 91.30% p 8.70% d)
16. A lone pair orbital for N6 with 1.9987 electrons
__made from a s orbital
17. A lone pair orbital for N6 with 1.9957 electrons
__made from a p-pi orbital ( 98.32% p 1.68% d)
18. A lone pair orbital for N6 with 1.9955 electrons
__made from a p3 hybrid
19. A lone pair orbital for N6 with 1.9642 electrons
__made from a p3 d0.07 hybrid
20. A lone pair orbital for N7 with 1.9987 electrons
__made from a s orbital
21. A lone pair orbital for N7 with 1.9957 electrons
__made from a p-pi orbital ( 98.32% p 1.68% d)
22. A lone pair orbital for N7 with 1.9955 electrons
__made from a p3 hybrid
23. A lone pair orbital for N7 with 1.9642 electrons
__made from a p3 d0.07 hybrid
-With core pairs on: C 1 N 2 N 6 N 7 -
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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 lone pair donor orbital, 9, for N2 with
the lone pair acceptor orbital, 5, for C1 is 4.26 kJ/mol.
The interaction of lone pair donor orbital, 9, for N2 with
the second lone pair acceptor orbital, 6, for C1 is 2.59 kJ/mol.
The interaction of lone pair donor orbital, 9, for N2 with
the 4th lone pair acceptor orbital, 8, for C1 is 4.39 kJ/mol.
The interaction of the third lone pair donor orbital, 11, for N2 with
the third lone pair acceptor orbital, 7, for C1 is 12.8 kJ/mol.
The interaction of the second lone pair donor orbital, 10, for N2 with
the lone pair acceptor orbital, 13, for H3 is 2.13 kJ/mol.
The interaction of the third lone pair donor orbital, 11, for N2 with
the lone pair acceptor orbital, 14, for H4 is 7.19 kJ/mol.
The interaction of the second lone pair donor orbital, 10, for N2 with
the lone pair acceptor orbital, 15, for H5 is 2.13 kJ/mol.
The interaction of lone pair donor orbital, 16, for N6 with
the lone pair acceptor orbital, 5, for C1 is 2.34 kJ/mol.
The interaction of lone pair donor orbital, 16, for N6 with
the 4th lone pair acceptor orbital, 12, for N2 is 2.59 kJ/mol.
The interaction of 4th lone pair donor orbital, 19, for N6 with
the 4th lone pair acceptor orbital, 12, for N2 is 106. kJ/mol.
The interaction of lone pair donor orbital, 20, for N7 with
the lone pair acceptor orbital, 5, for C1 is 2.34 kJ/mol.
The interaction of lone pair donor orbital, 20, for N7 with
the 4th lone pair acceptor orbital, 12, for N2 is 2.59 kJ/mol.
The interaction of 4th lone pair donor orbital, 23, for N7 with
the 4th lone pair acceptor orbital, 12, for N2 is 106. kJ/mol.
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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.
19 ----- 1.361
18 ----- 0.768
17 ----- -2.638
16 ----- -3.854
15 -^-v- -5.275
14 -^-v- -7.530
13 -^-v- -9.560
12 -^-v- -10.54
11 -^-v- -10.97
10 -^-v- -11.81
9 -^-v- -13.17
8 -^-v- -15.00
7 -^-v- -20.59
6 -^-v- -20.71
5 -^-v- -28.74
4 -^-v- -268.5
3 -^-v- -378.8 2 -^-v- -378.8
1 -^-v- -382.0
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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 = -204.0537871469 Hartrees
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