Methylamine oxide, CH3NH2->O

H3H7O8
\ | /
H5 - C1 - N2
/ |
H4H6
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

C1 charge=-0.325
N2 charge= 0.138
H3 charge= 0.162
H4 charge= 0.088
H5 charge= 0.161
H6 charge= 0.211
H7 charge= 0.212
O8 charge=-0.650
with a dipole moment of 5.20008 Debye

Bond Lengths:

between C1 and N2: distance=1.519 ang___ between C1 and H3: distance=1.099 ang___
between C1 and H4: distance=1.107 ang___ between C1 and H5: distance=1.099 ang___
between N2 and H6: distance=1.050 ang___ between N2 and H7: distance=1.050 ang___
between N2 and O8: distance=1.361 ang___

Bond Angles:

for H3-C1-N2: angle=106.7 deg___ for H4-C1-N2: angle=110.6 deg___
for H5-C1-N2: angle=106.8 deg___ for H6-N2-C1: angle=106.5 deg___
for H7-N2-C1: angle=106.5 deg___ for O8-N2-C1: angle=113.4 deg___

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Bond Orders (Mulliken):

between C1 and N2: order=0.842___ between C1 and H3: order=0.957___
between C1 and H4: order=0.965___ between C1 and H5: order=0.957___
between N2 and H6: order=0.851___ between N2 and H7: order=0.851___
between N2 and O8: order=0.753___

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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 C1-N2 with 1.9968 electrons
__has 36.55% C 1 character in a s0.87 p3 hybrid
__has 63.45% N 2 character in a sp2.59 hybrid

2. A bonding orbital for C1-H3 with 1.9943 electrons
__has 60.26% C 1 character in a sp2.83 hybrid
__has 39.74% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9930 electrons
__has 58.51% C 1 character in a sp2.90 hybrid
__has 41.49% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9943 electrons
__has 60.23% C 1 character in a sp2.83 hybrid
__has 39.77% H 5 character in a s orbital

5. A bonding orbital for N2-H6 with 1.9922 electrons
__has 69.00% N 2 character in a s0.81 p3 hybrid
__has 31.00% H 6 character in a s orbital

6. A bonding orbital for N2-H7 with 1.9922 electrons
__has 69.00% N 2 character in a s0.81 p3 hybrid
__has 31.00% H 7 character in a s orbital

7. A bonding orbital for N2-O8 with 1.9960 electrons
__has 58.38% N 2 character in a sp2.31 hybrid
__has 41.62% O 8 character in a s0.48 p3 hybrid

11. A lone pair orbital for O8 with 1.9936 electrons
__made from a sp0.16 hybrid

12. A lone pair orbital for O8 with 1.9447 electrons
__made from a p3 hybrid

13. A lone pair orbital for O8 with 1.9445 electrons
__made from a p3 hybrid

-With core pairs on: C 1 N 2 O 8 -

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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, 12, for O8 with the antibonding acceptor orbital, 100, for N2-H6 is 56.6 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O8 with the antibonding acceptor orbital, 101, for N2-H7 is 39.3 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O8 with the antibonding acceptor orbital, 96, for C1-N2 is 55.5 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for O8 with the antibonding acceptor orbital, 101, for N2-H7 is 26.6 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.

17 ----- 2.383

16 ----- 1.314
15 ----- 1.230


14 ----- -0.207


13 -^-v- -4.540
12 -^-v- -4.574


11 -^-v- -9.718

10 -^-v- -10.08

9 -^-v- -10.99


8 -^-v- -12.54


7 -^-v- -14.20


6 -^-v- -17.20


5 -^-v- -20.17


4 -^-v- -26.11


3 -^-v- -267.5


2 -^-v- -381.0


1 -^-v- -504.2

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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 = -171.0662241734 Hartrees

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