MgH2+ radical ion

H3 - MG1 - H2
The ion charge is 1. The multiplicity is 2.

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

MG1 charge= 1.053
H2 charge=-0.027
H3 charge=-0.026
with a dipole moment of 0 Debye

Bond Lengths:

between MG1 and H2: distance=1.818 ang___ between MG1 and H3: distance=1.818 ang___

Bond Angles:

for H3-MG1-H2: angle=179.9 deg___

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Bond Orders (Mulliken):

between MG1 and H2: order=0.524___ between MG1 and H3: order=0.524___

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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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

Hybridization in the Best Lewis Structure

Down Electrons

6. A lone pair orbital for Mg1 with 0.1721 electrons
__made from a s orbital

7. A lone pair orbital for H2 with 0.9000 electrons
__made from a s orbital

8. A lone pair orbital for H3 with 0.9000 electrons
__made from a s orbital

-With core pairs on:Mg 1 Mg 1 Mg 1 Mg 1 Mg 1 -

Up Electrons

1. A bonding orbital for Mg1-H3 with 0.8155 electrons
__has 77.29% Mg 1 character in a s orbital
__has 22.71% H 3 character in a s orbital

7. A lone pair orbital for H2 with 0.1857 electrons
__made from a s orbital

-With core pairs on:Mg 1 Mg 1 Mg 1 Mg 1 Mg 1 -

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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 bonding donor orbital, 1, for Mg1-H3 with the lone pair acceptor orbital, 7, for H2 is 278. kJ/mol.

The interaction of lone pair donor orbital, 7, for H2 with the antibonding acceptor orbital, 43, for Mg1-H3 is 34.3 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. Only the spin up electron orbital energies are given.

11 ----- -2.969


10 ----- -6.852 9 ----- -6.856

8 ----- -7.851


7 -^--- -14.25

6 -^-v- -15.23


5 -^-v- -55.08

4 -^-v- -55.42 3 -^-v- -55.42


2 -^-v- -87.51


1 -^-v- -1259.

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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 = -200.8799990252 Hartrees

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