NH3H+

H3
\
N1 - H2 - H5
/
H4
The ion charge is 1. The multiplicity is 3.

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=-0.169
H2 charge= 0.236
H3 charge= 0.396
H4 charge= 0.396
H5 charge= 0.139
with a dipole moment of 0.13039 Debye

Bond Lengths:

between N1 and H2: distance=1.074 ang___ between N1 and H3: distance=1.037 ang___
between N1 and H4: distance=1.037 ang___ between N1 and H5: distance=2.645 ang___
between H2 and H5: distance=1.572 ang___

Bond Angles:

for H3-N1-H2: angle=120.3 deg___ for H4-N1-H2: angle=120.3 deg___
for H5-H2-N1: angle=179.8 deg___

Top of page.

Bond Orders (Mulliken):

between N1 and H2: order=0.745___ between N1 and H3: order=0.826___
between N1 and H4: order=0.826___ between N1 and H5: order=-0.086___
between H2 and H5: order=0.273___

Top of page.

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

1. A bonding orbital for N1-H2 with 0.9990 electrons
__has 76.37% N 1 character in a sp1.83 hybrid
__has 23.63% H 2 character in a s orbital

2. A bonding orbital for N1-H3 with 0.9990 electrons
__has 74.06% N 1 character in a sp2.08 hybrid
__has 25.94% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 0.9990 electrons
__has 74.06% N 1 character in a sp2.08 hybrid
__has 25.94% H 4 character in a s orbital

5. A lone pair orbital for N1 with 0.9997 electrons
__made from a p-pi orbital (100.00% p)

6. A lone pair orbital for H5 with 0.9305 electrons
__made from a s orbital

-With core pairs on: N 1 -

Up Electrons

1. A bonding orbital for N1-H2 with 0.9974 electrons
__has 68.51% N 1 character in a sp1.92 hybrid
__has 31.49% H 2 character in a s orbital

2. A bonding orbital for N1-H3 with 0.9994 electrons
__has 68.98% N 1 character in a sp2.04 hybrid
__has 31.02% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 0.9994 electrons
__has 68.98% N 1 character in a sp2.04 hybrid
__has 31.02% H 4 character in a s orbital

-With core pairs on: N 1 -

Top of page.

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 N1-H2 with the lone pair acceptor orbital, 6, for H5 is 4.89 kJ/mol.

Top of page.

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.

10 ----- -1.164


9 ----- -3.762

8 ----- -4.388


7 ----- -6.366


6 -^--- -13.67


5 -^--- -17.32


4 -^-v- -21.79
3 -^-v- -21.81


2 -^-v- -31.26


1 -^-v- -388.7

Top of page.

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 = -56.7104503941 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page