N1 - O2
| |
Tell me about atomic charges, the dipole moment, bond lengths, angles, bond orders,
or molecular orbital energies.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

N1 charge=-0.783
O2 charge=-0.466
H3 charge= 0.403
H4 charge= 0.402
H5 charge= 0.444
with a dipole moment of 0.67553 Debye

Bond Lengths:

between N1 and O2: distance=1.474 ang___ between N1 and H3: distance=1.029 ang___
between N1 and H4: distance=1.029 ang___ between O2 and H5: distance=0.976 ang___

Bond Angles:

for H3-N1-O2: angle=103.3 deg___ for H4-N1-O2: angle=103.3 deg___
for H5-O2-N1: angle=101.4 deg___

Top of page.

Bond Orders (Mulliken):

between N1 and O2: order=0.831___ between N1 and H3: order=0.928___
between N1 and H4: order=0.928___ between O2 and H5: order=0.863___

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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for N1-O2 with 1.9961 electrons
__has 42.01% N 1 character in a s0.62 p3 hybrid
__has 57.99% O 2 character in a s0.63 p3 hybrid

2. A bonding orbital for N1-H3 with 1.9955 electrons
__has 66.93% N 1 character in a s0.98 p3 hybrid
__has 33.07% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 1.9955 electrons
__has 66.94% N 1 character in a s0.98 p3 hybrid
__has 33.06% H 4 character in a s orbital

4. A bonding orbital for O2-H5 with 1.9959 electrons
__has 73.50% O 2 character in a s0.83 p3 hybrid
__has 26.50% H 5 character in a s orbital

7. A lone pair orbital for N1 with 1.9958 electrons
__made from a sp1.96 hybrid

8. A lone pair orbital for O2 with 1.9982 electrons
__made from a sp0.63 hybrid

9. A lone pair orbital for O2 with 1.9865 electrons
__made from a p-pi orbital ( 99.96% p)

-With core pairs on: N 1 O 2 -

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.

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.

13 ----- 3.294

12 ----- 2.493

11 ----- 1.062

10 ----- 0.186

9 -^-v- -6.094

8 -^-v- -6.763

7 -^-v- -10.52

6 -^-v- -12.29 5 -^-v- -12.31

4 -^-v- -19.87

3 -^-v- -26.01

2 -^-v- -378.3

1 -^-v- -507.1

Top of page.

-> Return to structure input form -> Return to Chemistry Home Page