O2 - H4
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

S1 charge=-0.102
O2 charge=-0.458
H3 charge= 0.174
H4 charge= 0.387
with a dipole moment of 1.98776 Debye

Bond Lengths:

between S1 and O2: distance=1.721 ang___ between S1 and H3: distance=1.374 ang___
between O2 and H4: distance=0.978 ang___

Bond Angles:

for H3-S1-O2: angle=98.34 deg___ for H4-O2-S1: angle=106.2 deg___

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Bond Orders (Mulliken):

between S1 and O2: order=0.719___ between S1 and H3: order=0.953___
between O2 and H4: order=0.863___

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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 S1-O2 with 1.9966 electrons
__has 30.79% S 1 character in a s0.35 p3 d0.05 hybrid
__has 69.21% O 2 character in a s0.65 p3 hybrid

2. A bonding orbital for S1-H3 with 1.9925 electrons
__has 54.35% S 1 character in a s0.46 p3 hybrid
__has 45.65% H 3 character in a s orbital

3. A bonding orbital for O2-H4 with 1.9973 electrons
__has 74.05% O 2 character in a s0.88 p3 hybrid
__has 25.95% H 4 character in a s orbital

10. A lone pair orbital for S1 with 1.9987 electrons
__made from a sp0.38 hybrid

11. A lone pair orbital for S1 with 1.9933 electrons
__made from a s0.14 p3 hybrid

12. A lone pair orbital for O2 with 1.9974 electrons
__made from a sp0.68 hybrid

13. A lone pair orbital for O2 with 1.9797 electrons
__made from a p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 O 2 -

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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, 66, for S1-H3 is 27.3 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.

17 ----- 5.748

16 ----- 1.327

15 ----- 0.129

14 ----- -2.256

13 -^-v- -6.019

12 -^-v- -7.341

11 -^-v- -9.664

10 -^-v- -10.69

9 -^-v- -12.88

8 -^-v- -17.96

7 -^-v- -25.77

6 -^-v- -155.6

5 -^-v- -156.0

4 -^-v- -156.2

3 -^-v- -208.9

2 -^-v- -507.5

1 -^-v- -2388.

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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 = -474.6596467098 Hartrees

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