NH 3 Cl - Schupf Computational Chemistry Lab

Bond Orders (Mulliken):

between N1 and H2: order=0.814___ between N1 and H3: order=0.814___ between N1 and CL4: order=0.841___ between N1 and H5: order=0.814___

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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-H2 with 1.9986 electrons __has 73.94% N 1 character in a sp2.78 hybrid __has 26.06% H 2 character in a s orbital

2. A bonding orbital for N1-H3 with 1.9986 electrons __has 73.94% N 1 character in a sp2.79 hybrid __has 26.06% H 3 character in a s orbital

3. A bonding orbital for N1-Cl4 with 1.9977 electrons __has 64.68% N 1 character in a s0.80 p3 hybrid __has 35.32% Cl 4 character in a s0.21 p3 hybrid

4. A bonding orbital for N1-H5 with 1.9986 electrons __has 73.95% N 1 character in a sp2.78 hybrid __has 26.05% H 5 character in a s orbital

11. A lone pair orbital for Cl4 with 1.9995 electrons __made from a sp0.06 hybrid

12. A lone pair orbital for Cl4 with 1.9885 electrons __made from a p-pi orbital ( 99.97% p)

13. A lone pair orbital for Cl4 with 1.9885 electrons __made from a p-pi orbital ( 99.97% p)

-With core pairs on: N 1 Cl 4 Cl 4 Cl 4 Cl 4 Cl 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.

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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 ----- -4.642 16 ----- -4.647 15 ----- -6.130 14 ----- -9.986 13 -^-v- -14.33 12 -^-v- -14.34 11 -^-v- -19.49 10 -^-v- -21.44 9 -^-v- -21.45 8 -^-v- -26.82 7 -^-v- -32.23 6 -^-v- -197.6 5 -^-v- -197.6 4 -^-v- -198.4 3 -^-v- -256.2 2 -^-v- -388.3 1 -^-v- -2737.

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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 = -516.4952108367 Hartrees

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