LiNHCH3, Lithium methylamide

H3H7H6
\ | /
N1 - C2
/ \
LI4H5
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=-1.753
C2 charge= 0.772
H3 charge= 0.491
LI4 charge= 0.883
H5 charge=-0.111
H6 charge=-0.132
H7 charge=-0.149
with a dipole moment of 5.40572 Debye

Bond Lengths:

between N1 and C2: distance=1.469 ang___ between N1 and H3: distance=1.026 ang___
between N1 and LI4: distance=1.829 ang___ between N1 and H5: distance=2.129 ang___
between C2 and H5: distance=1.110 ang___ between C2 and H6: distance=1.117 ang___
between C2 and H7: distance=1.117 ang___

Bond Angles:

for H3-N1-C2: angle=107.9 deg___ for LI4-N1-C2: angle=128.4 deg___
for H5-C2-N1: angle=110.5 deg___ for H6-C2-N1: angle=113.9 deg___
for H7-C2-N1: angle=114.2 deg___

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Bond Orders (Mulliken):

between N1 and C2: order=0.712___ between N1 and H3: order=0.902___
between N1 and LI4: order=0.569___ between N1 and H5: order=-0.065___
between C2 and H5: order=1.006___ between C2 and H6: order=0.992___
between C2 and H7: order=0.991___

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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-C2 with 1.9982 electrons
__has 56.68% N 1 character in a sp2.15 hybrid
__has 43.32% C 2 character in a sp2.26 hybrid

2. A bonding orbital for N1-H3 with 1.9875 electrons
__has 66.03% N 1 character in a s0.98 p3 hybrid
__has 33.97% H 3 character in a s orbital

3. A bonding orbital for C2-H5 with 1.9927 electrons
__has 56.49% C 2 character in a s0.87 p3 hybrid
__has 43.51% H 5 character in a s orbital

4. A bonding orbital for C2-H6 with 1.9956 electrons
__has 56.97% C 2 character in a s0.93 p3 hybrid
__has 43.03% H 6 character in a s orbital

5. A bonding orbital for C2-H7 with 1.9956 electrons
__has 56.91% C 2 character in a s0.93 p3 hybrid
__has 43.09% H 7 character in a s orbital

9. A lone pair orbital for N1 with 1.9568 electrons
__made from a sp1.27 hybrid

10. A lone pair orbital for N1 with 1.9220 electrons
__made from a p3 hybrid

-With core pairs on: N 1 C 2 Li 4 -

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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, 10, for N1 with the antibonding acceptor orbital, 94, for C2-H6 is 50.5 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for N1 with the antibonding acceptor orbital, 95, for C2-H7 is 49.4 kJ/mol.

The interaction of lone pair donor orbital, 9, for N1 with the lone pair acceptor orbital, 11, for Li4 is 61.9 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for N1 with the lone pair acceptor orbital, 11, for Li4 is 4.47 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.

14 ----- 1.570

13 ----- 1.146

12 ----- 0.696


11 ----- -1.422


10 -^-v- -2.870


9 -^-v- -5.302


8 -^-v- -7.938

7 -^-v- -8.453

6 -^-v- -9.385


5 -^-v- -13.96


4 -^-v- -18.63


3 -^-v- -50.08


2 -^-v- -265.3


1 -^-v- -374.1

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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 = -102.7909854411 Hartrees

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