H2O...SO3 complex

H3O6O7
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O1S2
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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

O1 charge=-0.692
S2 charge= 1.116
H3 charge= 0.418
H4 charge= 0.415
O5 charge=-0.434
O6 charge=-0.438
O7 charge=-0.386
with a dipole moment of 3.53473 Debye

Bond Lengths:

between O1 and S2: distance=2.396 ang___ between O1 and H3: distance=0.978 ang___
between O1 and H4: distance=0.978 ang___ between S2 and O5: distance=1.476 ang___
between S2 and O6: distance=1.476 ang___ between S2 and O7: distance=1.469 ang___
between O5 and O6: distance=2.551 ang___ between O5 and O7: distance=2.545 ang___
between O6 and O7: distance=2.546 ang___

Bond Angles:

for H3-O1-S2: angle=104.5 deg___ for H4-O1-S2: angle=103.8 deg___
for O5-S2-O1: angle=91.67 deg___ for O6-S2-O1: angle=91.45 deg___
for O7-S2-O1: angle=97.28 deg___

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Bond Orders (Mulliken):

between O1 and S2: order=0.088___ between O1 and H3: order=0.864___
between O1 and H4: order=0.864___ between S2 and O5: order=1.753___
between S2 and O6: order=1.748___ between S2 and O7: order=1.821___
between O5 and O6: order=-0.124___ between O5 and O7: order=-0.123___
between O6 and O7: order=-0.124___

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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 O1-H3 with 1.9987 electrons
__has 75.04% O 1 character in a s0.92 p3 hybrid
__has 24.96% H 3 character in a s orbital

2. A bonding orbital for O1-H4 with 1.9987 electrons
__has 75.03% O 1 character in a s0.92 p3 hybrid
__has 24.97% H 4 character in a s orbital

3. A bonding orbital for S2-O5 with 1.9831 electrons
__has 37.63% S 2 character in a sp1.96 hybrid
__has 62.37% O 5 character in a s0.72 p3 hybrid

4. A bonding orbital for S2-O6 with 1.9831 electrons
__has 37.62% S 2 character in a sp1.96 hybrid
__has 62.38% O 6 character in a s0.72 p3 hybrid

5. A bonding orbital for S2-O7 with 1.9834 electrons
__has 37.54% S 2 character in a sp1.94 hybrid
__has 62.46% O 7 character in a s0.74 p3 hybrid

6. A bonding orbital for S2-O7 with 1.9982 electrons
__has 19.10% S 2 character in a p3 d0.17 hybrid
__has 80.90% O 7 character in a p3 hybrid

16. A lone pair orbital for O1 with 1.9978 electrons
__made from a sp1.77 hybrid

17. A lone pair orbital for O1 with 1.9479 electrons
__made from a s0.60 p3 hybrid

18. A lone pair orbital for O5 with 1.9792 electrons
__made from a sp0.24 hybrid

19. A lone pair orbital for O5 with 1.8825 electrons
__made from a p-pi orbital ( 99.87% p 0.12% d)

20. A lone pair orbital for O5 with 1.7290 electrons
__made from a p3 hybrid

21. A lone pair orbital for O6 with 1.9792 electrons
__made from a sp0.24 hybrid

22. A lone pair orbital for O6 with 1.8823 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)

23. A lone pair orbital for O6 with 1.7295 electrons
__made from a p3 hybrid

24. A lone pair orbital for O7 with 1.9790 electrons
__made from a sp0.24 hybrid

25. A lone pair orbital for O7 with 1.8785 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

136. A antibonding orbital for S2-O5 with 0.1164 electrons
__has 62.37% S 2 character in a sp1.96 hybrid
__has 37.63% O 5 character in a s0.72 p3 hybrid

137. A antibonding orbital for S2-O6 with 0.1167 electrons
__has 62.38% S 2 character in a sp1.96 hybrid
__has 37.62% O 6 character in a s0.72 p3 hybrid

138. A antibonding orbital for S2-O7 with 0.1135 electrons
__has 62.46% S 2 character in a sp1.94 hybrid
__has 37.54% O 7 character in a s0.74 p3 hybrid

139. A antibonding orbital for S2-O7 with 0.4612 electrons
__has 80.90% S 2 character in a p3 d0.17 hybrid
__has 19.10% O 7 character in a p3 hybrid

-With core pairs on: O 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 lone pair donor orbital, 16, for O1 with the second antibonding acceptor orbital, 139, for S2-O7 is 2.59 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the antibonding acceptor orbital, 136, for S2-O5 is 5.31 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the antibonding acceptor orbital, 137, for S2-O6 is 5.60 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the antibonding acceptor orbital, 138, for S2-O7 is 2.30 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the second antibonding acceptor orbital, 139, for S2-O7 is 75.4 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O5 with the antibonding acceptor orbital, 137, for S2-O6 is 93.2 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O5 with the antibonding acceptor orbital, 138, for S2-O7 is 92.4 kJ/mol.

The interaction of the third lone pair donor orbital, 20, for O5 with the second antibonding acceptor orbital, 139, for S2-O7 is 387. kJ/mol.

The interaction of the second lone pair donor orbital, 22, for O6 with the antibonding acceptor orbital, 136, for S2-O5 is 93.2 kJ/mol.

The interaction of the second lone pair donor orbital, 22, for O6 with the antibonding acceptor orbital, 138, for S2-O7 is 92.6 kJ/mol.

The interaction of the third lone pair donor orbital, 23, for O6 with the second antibonding acceptor orbital, 139, for S2-O7 is 388. kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O7 with the antibonding acceptor orbital, 136, for S2-O5 is 95.4 kJ/mol.

The interaction of the second lone pair donor orbital, 25, for O7 with the antibonding acceptor orbital, 137, for S2-O6 is 95.6 kJ/mol.

The interaction of antibonding donor orbital, 136, for S2-O5 with the antibonding acceptor orbital, 138, for S2-O7 is 596. kJ/mol.

The interaction of antibonding donor orbital, 137, for S2-O6 with the antibonding acceptor orbital, 138, for S2-O7 is 586. 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.

29 ----- 1.508


28 ----- -0.361


27 ----- -2.815

26 ----- -3.625


25 -^-v- -7.777


24 -^-v- -8.922

23 -^-v- -9.204

22 -^-v- -9.421

21 -^-v- -9.687
20 -^-v- -9.716


19 -^-v- -11.02


18 -^-v- -12.63
17 -^-v- -12.67

16 -^-v- -13.62


15 -^-v- -15.02

14 -^-v- -15.45


13 -^-v- -26.26
12 -^-v- -26.27

11 -^-v- -26.92


10 -^-v- -29.64


9 -^-v- -161.0 8 -^-v- -161.0

7 -^-v- -161.2


6 -^-v- -213.9


5 -^-v- -508.1 4 -^-v- -508.1 3 -^-v- -508.1

2 -^-v- -508.5


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 = -700.4020061043 Hartrees

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