N(OH)3, Nitrogen trihydroxide

O4H3
| \ |
H5N1 - O2
|
O6 - H7
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= 0.101
O2 charge=-0.419
H3 charge= 0.387
O4 charge=-0.422
H5 charge= 0.389
O6 charge=-0.425
H7 charge= 0.389
with a dipole moment of 3.17752 Debye

Bond Lengths:

between N1 and O2: distance=1.460 ang___ between N1 and O4: distance=1.462 ang___
between N1 and O6: distance=1.463 ang___ between O2 and H3: distance=0.988 ang___
between O4 and H5: distance=0.987 ang___ between O6 and H7: distance=0.987 ang___

Bond Angles:

for H3-O2-N1: angle=102.0 deg___ for O4-N1-O2: angle=103.5 deg___
for H5-O4-N1: angle=101.8 deg___ for O6-N1-O2: angle=103.6 deg___
for H7-O6-N1: angle=102.0 deg___

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Bond Orders (Mulliken):

between N1 and O2: order=0.843___ between N1 and O4: order=0.844___
between N1 and O6: order=0.843___ between O2 and H3: order=0.829___
between O4 and H5: order=0.829___ between O6 and H7: order=0.829___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for N1-O2 with 1.9892 electrons
__has 43.41% N 1 character in a s0.60 p3 hybrid
__has 56.59% O 2 character in a s0.56 p3 hybrid

2. A bonding orbital for N1-O4 with 1.9892 electrons
__has 43.41% N 1 character in a s0.60 p3 hybrid
__has 56.59% O 4 character in a s0.56 p3 hybrid

3. A bonding orbital for N1-O6 with 1.9892 electrons
__has 43.36% N 1 character in a s0.60 p3 hybrid
__has 56.64% O 6 character in a s0.56 p3 hybrid

4. A bonding orbital for O2-H3 with 1.9922 electrons
__has 74.67% O 2 character in a s0.90 p3 hybrid
__has 25.33% H 3 character in a s orbital

5. A bonding orbital for O4-H5 with 1.9922 electrons
__has 74.69% O 4 character in a s0.90 p3 hybrid
__has 25.31% H 5 character in a s orbital

6. A bonding orbital for O6-H7 with 1.9922 electrons
__has 74.67% O 6 character in a s0.90 p3 hybrid
__has 25.33% H 7 character in a s orbital

11. A lone pair orbital for N1 with 1.9897 electrons
__made from a sp0.97 hybrid

12. A lone pair orbital for O2 with 1.9897 electrons
__made from a sp0.64 hybrid

13. A lone pair orbital for O2 with 1.9747 electrons
__made from a p3 hybrid

14. A lone pair orbital for O4 with 1.9897 electrons
__made from a sp0.64 hybrid

15. A lone pair orbital for O4 with 1.9751 electrons
__made from a p3 hybrid

16. A lone pair orbital for O6 with 1.9897 electrons
__made from a sp0.64 hybrid

17. A lone pair orbital for O6 with 1.9752 electrons
__made from a p3 hybrid

-With core pairs on: N 1 O 2 O 4 O 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 the second lone pair donor orbital, 13, for O2 with the antibonding acceptor orbital, 111, for N1-O6 is 39.3 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for O4 with the antibonding acceptor orbital, 109, for N1-O2 is 38.3 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O6 with the antibonding acceptor orbital, 110, for N1-O4 is 38.1 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.

21 ----- 0.323


20 ----- -0.222
19 ----- -0.236

18 ----- -0.542


17 -^-v- -6.574


16 -^-v- -8.076
15 -^-v- -8.091


14 -^-v- -9.472


13 -^-v- -10.88
12 -^-v- -10.89


11 -^-v- -11.99


10 -^-v- -14.69 9 -^-v- -14.70


8 -^-v- -18.84


7 -^-v- -25.68
6 -^-v- -25.69


5 -^-v- -29.47


4 -^-v- -382.4


3 -^-v- -508.2 2 -^-v- -508.2 1 -^-v- -508.2

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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 = -282.2069338009 Hartrees

Note: Caution: The less symmetrical conformer may be lower in energy as it is in P(OH)3

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