H2S...SO3 complex

H3O6O7
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S1S2
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H4O5
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=-0.214
S2 charge= 1.125
H3 charge= 0.193
H4 charge= 0.200
O5 charge=-0.414
O6 charge=-0.462
O7 charge=-0.427
with a dipole moment of 3.43164 Debye

Bond Lengths:

between S1 and S2: distance=2.878 ang___ between S1 and H3: distance=1.364 ang___
between S1 and H4: distance=1.364 ang___ between S2 and O5: distance=1.473 ang___
between S2 and O6: distance=1.476 ang___ between S2 and O7: distance=1.474 ang___
between O5 and O6: distance=2.546 ang___ between O5 and O7: distance=2.548 ang___
between O6 and O7: distance=2.547 ang___

Bond Angles:

for H3-S1-S2: angle=92.85 deg___ for H4-S1-S2: angle=91.53 deg___
for O5-S2-S1: angle=96.82 deg___ for O6-S2-S1: angle=90.98 deg___
for O7-S2-S1: angle=95.09 deg___

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Bond Orders (Mulliken):

between S1 and S2: order=0.295___ between S1 and H3: order=0.944___
between S1 and H4: order=0.941___ between S2 and O5: order=1.730___
between S2 and O6: order=1.699___ between S2 and O7: order=1.724___
between O5 and O6: order=-0.114___ between O5 and O7: order=-0.115___
between O6 and O7: order=-0.114___

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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 S1-H3 with 1.9972 electrons
__has 57.56% S 1 character in a s0.50 p3 hybrid
__has 42.44% H 3 character in a s orbital

2. A bonding orbital for S1-H4 with 1.9972 electrons
__has 57.68% S 1 character in a s0.50 p3 hybrid
__has 42.32% H 4 character in a s orbital

3. A bonding orbital for S2-O5 with 1.9720 electrons
__has 36.60% S 2 character in a sp2.00 d0.11 hybrid
__has 63.40% O 5 character in a s0.74 p3 hybrid

4. A bonding orbital for S2-O5 with 1.9049 electrons
__has 12.49% S 2 character in a s0.07 p3 d2.73 hybrid
__has 87.51% O 5 character in a p3 hybrid

5. A bonding orbital for S2-O6 with 1.9577 electrons
__has 35.25% S 2 character in a sp2.06 d0.21 hybrid
__has 64.75% O 6 character in a s0.72 p3 hybrid

6. A bonding orbital for S2-O6 with 1.9010 electrons
__has 12.67% S 2 character in a s0.18 p3 d2.80 hybrid
__has 87.33% O 6 character in a p3 hybrid

7. A bonding orbital for S2-O7 with 1.9821 electrons
__has 37.01% S 2 character in a sp1.97 d0.05 hybrid
__has 62.99% O 7 character in a s0.74 p3 hybrid

21. A lone pair orbital for S1 with 1.9991 electrons
__made from a sp0.57 hybrid

22. A lone pair orbital for S1 with 1.9120 electrons
__made from a s0.25 p3 hybrid

23. A lone pair orbital for O5 with 1.9787 electrons
__made from a sp0.24 hybrid

24. A lone pair orbital for O5 with 1.8801 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

25. A lone pair orbital for O6 with 1.9787 electrons
__made from a sp0.24 hybrid

26. A lone pair orbital for O6 with 1.8820 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

27. A lone pair orbital for O7 with 1.9787 electrons
__made from a sp0.24 hybrid

28. A lone pair orbital for O7 with 1.8808 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

29. A lone pair orbital for O7 with 1.7007 electrons
__made from a p3 hybrid

142. A antibonding orbital for S2-O5 with 0.1203 electrons
__has 63.40% S 2 character in a sp2.00 d0.11 hybrid
__has 36.60% O 5 character in a s0.74 p3 hybrid

143. A antibonding orbital for S2-O5 with 0.2533 electrons
__has 87.51% S 2 character in a s0.07 p3 d2.73 hybrid
__has 12.49% O 5 character in a p3 hybrid

144. A antibonding orbital for S2-O6 with 0.1288 electrons
__has 64.75% S 2 character in a sp2.06 d0.21 hybrid
__has 35.25% O 6 character in a s0.72 p3 hybrid

145. A antibonding orbital for S2-O6 with 0.2554 electrons
__has 87.33% S 2 character in a s0.18 p3 d2.80 hybrid
__has 12.67% O 6 character in a p3 hybrid

146. A antibonding orbital for S2-O7 with 0.1316 electrons
__has 62.99% S 2 character in a sp1.97 d0.05 hybrid
__has 37.01% O 7 character in a s0.74 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 S 2 S 2 S 2 S 2 S 2 O 5 O 6 O 7 -

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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, 22, for S1 with the second antibonding acceptor orbital, 143, for S2-O5 is 33.1 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for S1 with the second antibonding acceptor orbital, 145, for S2-O6 is 37.8 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for S1 with the antibonding acceptor orbital, 146, for S2-O7 is 2.84 kJ/mol.

The interaction of bonding donor orbital, 3, for S2-O5 with the second antibonding acceptor orbital, 143, for S2-O5 is 45.8 kJ/mol.

The interaction of bonding donor orbital, 3, for S2-O5 with the antibonding acceptor orbital, 144, for S2-O6 is 31.0 kJ/mol.

The interaction of bonding donor orbital, 3, for S2-O5 with the antibonding acceptor orbital, 146, for S2-O7 is 20.1 kJ/mol.

The interaction of the second bonding donor orbital, 4, for S2-O5 with the antibonding acceptor orbital, 142, for S2-O5 is 23.2 kJ/mol.

The interaction of the second bonding donor orbital, 4, for S2-O5 with the second antibonding acceptor orbital, 145, for S2-O6 is 274. kJ/mol.

The interaction of bonding donor orbital, 5, for S2-O6 with the antibonding acceptor orbital, 142, for S2-O5 is 28.7 kJ/mol.

The interaction of bonding donor orbital, 5, for S2-O6 with the second antibonding acceptor orbital, 143, for S2-O5 is 31.2 kJ/mol.

The interaction of bonding donor orbital, 5, for S2-O6 with the second antibonding acceptor orbital, 145, for S2-O6 is 103. kJ/mol.

The interaction of the second bonding donor orbital, 6, for S2-O6 with the second antibonding acceptor orbital, 143, for S2-O5 is 277. kJ/mol.

The interaction of the second bonding donor orbital, 6, for S2-O6 with the antibonding acceptor orbital, 144, for S2-O6 is 53.8 kJ/mol.

The interaction of bonding donor orbital, 7, for S2-O7 with the antibonding acceptor orbital, 142, for S2-O5 is 20.3 kJ/mol.

The interaction of bonding donor orbital, 7, for S2-O7 with the antibonding acceptor orbital, 144, for S2-O6 is 21.4 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 144, for S2-O6 is 88.1 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O5 with the antibonding acceptor orbital, 146, for S2-O7 is 93.3 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O6 with the antibonding acceptor orbital, 142, for S2-O5 is 90.3 kJ/mol.

The interaction of the second lone pair donor orbital, 26, for O6 with the antibonding acceptor orbital, 146, for S2-O7 is 91.9 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for O7 with the antibonding acceptor orbital, 142, for S2-O5 is 90.7 kJ/mol.

The interaction of the second lone pair donor orbital, 28, for O7 with the antibonding acceptor orbital, 144, for S2-O6 is 86.7 kJ/mol.

The interaction of the third lone pair donor orbital, 29, for O7 with the second antibonding acceptor orbital, 143, for S2-O5 is 128. kJ/mol.

The interaction of the third lone pair donor orbital, 29, for O7 with the second antibonding acceptor orbital, 145, for S2-O6 is 117. kJ/mol.

The interaction of the third lone pair donor orbital, 29, for O7 with the antibonding acceptor orbital, 146, for S2-O7 is 35.4 kJ/mol.

The interaction of the second antibonding donor orbital, 143, for S2-O5 with the antibonding acceptor orbital, 144, for S2-O6 is 39.6 kJ/mol.

The interaction of the second antibonding donor orbital, 145, for S2-O6 with the antibonding acceptor orbital, 146, for S2-O7 is 22.0 kJ/mol.

The interaction of antibonding donor orbital, 146, for S2-O7 with the antibonding acceptor orbital, 142, for S2-O5 is 369. kJ/mol.

The interaction of antibonding donor orbital, 146, for S2-O7 with the antibonding acceptor orbital, 144, for S2-O6 is 357. 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.

33 ----- -0.698

32 ----- -1.473


31 ----- -2.509


30 ----- -3.985


29 -^-v- -7.712

28 -^-v- -7.875


27 -^-v- -9.086
26 -^-v- -9.111

25 -^-v- -9.624
24 -^-v- -9.645

23 -^-v- -10.37


22 -^-v- -12.33

21 -^-v- -12.59
20 -^-v- -12.60

19 -^-v- -13.32


18 -^-v- -15.36


17 -^-v- -19.97


16 -^-v- -26.17
15 -^-v- -26.18


14 -^-v- -29.53


13 -^-v- -156.4

12 -^-v- -156.7

11 -^-v- -156.8


10 -^-v- -160.9 9 -^-v- -161.0
8 -^-v- -161.0


7 -^-v- -209.5


6 -^-v- -213.8


5 -^-v- -508.0
4 -^-v- -508.0 3 -^-v- -508.0


2 -^-v- -2388.


1 -^-v- -2393.

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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 = -1023.3695660277 Hartrees

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