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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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-With core pairs on:-
-With core pairs on:-
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28 ----- -3.261
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Total electronic energy = -287.6079705743 Hartrees
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
O1 charge=-0.329
C2 charge= 0.572
N3 charge= 0.241
C4 charge=-0.497
H5 charge= 0.247
H6 charge= 0.246
H7 charge= 0.239
C8 charge=-0.541
H9 charge= 0.261
H10 charge= 0.223
H11 charge= 0.261
C12 charge=-0.554
H13 charge= 0.200
H14 charge= 0.200
H15 charge= 0.229
with a dipole moment of 13.27979 Debye
Bond Lengths:
Bond Angles:
for N3-C2-O1: angle=115.7 deg___
for C4-N3-C2: angle=118.1 deg___
for H5-C4-N3: angle=109.3 deg___
for H6-C4-N3: angle=109.4 deg___
for H7-C4-N3: angle=110.2 deg___
for C8-N3-C2: angle=123.0 deg___
for H9-C8-N3: angle=109.3 deg___
for H10-C8-N3: angle=112.1 deg___
for H11-C8-N3: angle=109.4 deg___
for C12-C2-O1: angle=126.5 deg___
for H13-C12-C2: angle=111.5 deg___
for H14-C12-C2: angle=111.7 deg___
for H15-C12-C2: angle=107.5 deg___
Bond Orders (Mulliken):
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.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Down Electrons
Up Electrons
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.
Only the spin up electron orbital energies are given.
27 ----- -3.464
26 ----- -4.139
25 ----- -7.115
24 -^--- -12.18
23 -^-v- -12.72
22 -^-v- -14.45
21 -^-v- -14.56
20 -^-v- -15.35
19 -^-v- -15.57
18 -^-v- -15.71
17 -^-v- -15.90
16 -^-v- -16.19
15 -^-v- -17.65
14 -^-v- -18.14
13 -^-v- -18.25
12 -^-v- -19.46
11 -^-v- -22.31
10 -^-v- -23.77
9 -^-v- -24.40
8 -^-v- -30.03
7 -^-v- -32.31
6 -^-v- -271.5
5 -^-v- -272.8
4 -^-v- -273.1
3 -^-v- -275.3
2 -^-v- -386.4
1 -^-v- -512.3
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.