CHOSH, HC=OSH

O3
\\
C1 - S2
/ |
H4H5
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= 0.221
S2 charge=-0.158
O3 charge=-0.318
H4 charge= 0.088
H5 charge= 0.166
with a dipole moment of 3.28455 Debye

Bond Lengths:

between C1 and S2: distance=1.814 ang___ between C1 and O3: distance=1.215 ang___
between C1 and H4: distance=1.116 ang___ between S2 and H5: distance=1.364 ang___

Bond Angles:

for O3-C1-S2: angle=122.6 deg___ for H4-C1-S2: angle=113.4 deg___
for H5-S2-C1: angle=94.94 deg___

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Bond Orders (Mulliken):

between C1 and S2: order=1.059___ between C1 and O3: order=1.880___
between C1 and H4: order=0.913___ between S2 and H5: order=0.944___

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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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-S2 with 1.9873 electrons
__has 50.59% C 1 character in a sp2.26 hybrid
__has 49.41% S 2 character in a s0.56 p3 hybrid

2. A bonding orbital for C1-O3 with 1.9990 electrons
__has 30.71% C 1 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 69.29% O 3 character in a p-pi orbital ( 99.80% p 0.20% d)

3. A bonding orbital for C1-O3 with 1.9989 electrons
__has 34.75% C 1 character in a sp1.79 hybrid
__has 65.25% O 3 character in a sp1.41 hybrid

4. A bonding orbital for C1-H4 with 1.9892 electrons
__has 58.14% C 1 character in a sp1.92 hybrid
__has 41.86% H 4 character in a s orbital

5. A bonding orbital for S2-H5 with 1.9888 electrons
__has 55.42% S 2 character in a s0.49 p3 hybrid
__has 44.58% H 5 character in a s orbital

13. A lone pair orbital for S2 with 1.9945 electrons
__made from a sp0.41 hybrid

14. A lone pair orbital for S2 with 1.8916 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)

15. A lone pair orbital for O3 with 1.9824 electrons
__made from a sp0.70 hybrid

16. A lone pair orbital for O3 with 1.8758 electrons
__made from a p3 hybrid

88. A antibonding orbital for C1-O3 with 0.1036 electrons
__has 69.29% C 1 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 30.71% O 3 character in a p-pi orbital ( 99.80% p 0.20% d)

-With core pairs on: C 1 S 2 S 2 S 2 S 2 S 2 O 3 -

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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, 14, for S2 with the antibonding acceptor orbital, 88, for C1-O3 is 146. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 87, for C1-S2 is 154. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O3 with the antibonding acceptor orbital, 90, for C1-H4 is 119. 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.

20 ----- 2.498

19 ----- 0.272


18 ----- -1.230


17 ----- -2.515


16 -^-v- -6.692

15 -^-v- -7.080


14 -^-v- -9.620

13 -^-v- -10.52

12 -^-v- -11.04


11 -^-v- -12.61


10 -^-v- -14.83


9 -^-v- -19.67


8 -^-v- -26.66


7 -^-v- -155.6

6 -^-v- -155.8

5 -^-v- -156.0


4 -^-v- -208.7


3 -^-v- -269.8


2 -^-v- -507.0


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 = -512.8016207173 Hartrees

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