H3O+...N2 complex

H3
\
O4 - H1N2 - N6
/
H5
The ion charge is 1.

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

H1 charge= 0.247
N2 charge= 0.204
H3 charge= 0.499
O4 charge=-0.513
H5 charge= 0.499
N6 charge= 0.062
with a dipole moment of 6.48335 Debye

Bond Lengths:

between H1 and N2: distance=1.591 ang___ between H1 and O4: distance=1.051 ang___
between N2 and N6: distance=1.110 ang___ between H3 and O4: distance=0.987 ang___
between O4 and H5: distance=0.987 ang___

Bond Angles:

for H3-H1-N2: angle=149.4 deg___ for O4-H1-N2: angle=177.1 deg___
for H5-H1-N2: angle=149.4 deg___ for N6-N2-H1: angle=179.2 deg___

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Bond Orders (Mulliken):

between H1 and N2: order=0.112___ between H1 and O4: order=0.650___
between N2 and N6: order=2.820___ between H3 and O4: order=0.784___
between O4 and H5: order=0.784___

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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 H1-O4 with 1.9978 electrons
__has 17.21% H 1 character in a s orbital
__has 82.79% O 4 character in a sp1.97 hybrid

2. A bonding orbital for N2-N6 with 1.9999 electrons
__has 54.82% N 2 character in a p3 hybrid
__has 45.18% N 6 character in a p3 hybrid

3. A bonding orbital for N2-N6 with 1.9999 electrons
__has 54.97% N 2 character in a p-pi orbital ( 99.61% p 0.39% d)
__has 45.03% N 6 character in a p-pi orbital ( 99.44% p 0.56% d)

4. A bonding orbital for N2-N6 with 1.9994 electrons
__has 52.04% N 2 character in a sp1.33 hybrid
__has 47.96% N 6 character in a sp1.61 hybrid

5. A bonding orbital for H3-O4 with 1.9986 electrons
__has 20.96% H 3 character in a s orbital
__has 79.04% O 4 character in a sp2.75 hybrid

6. A bonding orbital for O4-H5 with 1.9986 electrons
__has 79.04% O 4 character in a sp2.75 hybrid
__has 20.96% H 5 character in a s orbital

10. A lone pair orbital for N2 with 1.9052 electrons
__made from a sp0.70 hybrid

11. A lone pair orbital for O4 with 1.9981 electrons
__made from a s0.45 p3 hybrid

12. A lone pair orbital for N6 with 1.9885 electrons
__made from a sp0.58 hybrid

-With core pairs on: N 2 O 4 N 6 -

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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 bonding donor orbital, 1, for H1-O4 with the third antibonding acceptor orbital, 88, for N2-N6 is 5.35 kJ/mol.

The interaction of the third bonding donor orbital, 4, for N2-N6 with the antibonding acceptor orbital, 85, for H1-O4 is 4.47 kJ/mol.

The interaction of lone pair donor orbital, 10, for N2 with the antibonding acceptor orbital, 85, for H1-O4 is 266. kJ/mol.

The interaction of lone pair donor orbital, 12, for N6 with the antibonding acceptor orbital, 85, for H1-O4 is 4.22 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.

16 ----- -4.490


15 ----- -6.664


14 ----- -7.984
13 ----- -8.015


12 -^-v- -16.10


11 -^-v- -17.16

10 -^-v- -17.38
9 -^-v- -17.41


8 -^-v- -19.37


7 -^-v- -22.66

6 -^-v- -22.83


5 -^-v- -33.93


4 -^-v- -35.09


3 -^-v- -386.0
2 -^-v- -386.0


1 -^-v- -516.4

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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 = -186.3181878434 Hartrees

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