H2SO4, Sulfuric acid

H4
|
O3
|
H7 - O1 - S2
|| \\
O6O5
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=-0.532
S2 charge= 0.973
O3 charge=-0.532
H4 charge= 0.448
O5 charge=-0.401
O6 charge=-0.406
H7 charge= 0.451
with a dipole moment of 3.07174 Debye

Bond Lengths:

between O1 and S2: distance=1.651 ang___ between O1 and O6: distance=2.470 ang___
between O1 and H7: distance=0.983 ang___ between S2 and O3: distance=1.655 ang___
between S2 and O5: distance=1.463 ang___ between S2 and O6: distance=1.462 ang___
between O3 and H4: distance=0.984 ang___ between O3 and O5: distance=2.490 ang___
between O5 and O6: distance=2.593 ang___

Bond Angles:

for O3-S2-O1: angle=101.6 deg___ for H4-O3-S2: angle=106.6 deg___
for O5-S2-O1: angle=109.1 deg___ for O6-S2-O1: angle=104.8 deg___
for H7-O1-S2: angle=108.5 deg___

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Bond Orders (Mulliken):

between O1 and S2: order=0.994___ between O1 and O6: order=-0.077___
between O1 and H7: order=0.816___ between S2 and O3: order=0.994___
between S2 and O5: order=1.812___ between S2 and O6: order=1.809___
between O3 and H4: order=0.818___ between O3 and O5: order=-0.077___
between O5 and O6: order=-0.160___

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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-S2 with 1.9788 electrons
__has 67.94% O 1 character in a s0.63 p3 hybrid
__has 32.06% S 2 character in a s0.77 p3 d0.11 hybrid

2. A bonding orbital for O1-H7 with 1.9898 electrons
__has 75.76% O 1 character in a s0.97 p3 hybrid
__has 24.24% H 7 character in a s orbital

3. A bonding orbital for S2-O3 with 1.9786 electrons
__has 32.17% S 2 character in a s0.77 p3 d0.11 hybrid
__has 67.83% O 3 character in a s0.61 p3 hybrid

4. A bonding orbital for S2-O5 with 1.9826 electrons
__has 37.34% S 2 character in a sp2.25 d0.05 hybrid
__has 62.66% O 5 character in a s0.82 p3 hybrid

5. A bonding orbital for S2-O6 with 1.9828 electrons
__has 37.24% S 2 character in a sp2.26 d0.05 hybrid
__has 62.76% O 6 character in a s0.83 p3 hybrid

6. A bonding orbital for O3-H4 with 1.9897 electrons
__has 75.77% O 3 character in a s0.96 p3 hybrid
__has 24.23% H 4 character in a s orbital

16. A lone pair orbital for O1 with 1.9837 electrons
__made from a sp0.72 hybrid

17. A lone pair orbital for O1 with 1.9553 electrons
__made from a p3 hybrid

18. A lone pair orbital for O3 with 1.9846 electrons
__made from a sp0.70 hybrid

19. A lone pair orbital for O3 with 1.9554 electrons
__made from a p3 hybrid

20. A lone pair orbital for O5 with 1.9823 electrons
__made from a sp0.27 hybrid

21. A lone pair orbital for O5 with 1.8300 electrons
__made from a p3 hybrid

22. A lone pair orbital for O5 with 1.8272 electrons
__made from a p3 hybrid

23. A lone pair orbital for O6 with 1.9825 electrons
__made from a sp0.27 hybrid

24. A lone pair orbital for O6 with 1.8328 electrons
__made from a p3 hybrid

25. A lone pair orbital for O6 with 1.8279 electrons
__made from a p3 hybrid

134. A antibonding orbital for O1-S2 with 0.2269 electrons
__has 32.06% O 1 character in a s0.63 p3 hybrid
__has 67.94% S 2 character in a s0.77 p3 d0.11 hybrid

136. A antibonding orbital for S2-O3 with 0.2273 electrons
__has 67.83% S 2 character in a s0.77 p3 d0.11 hybrid
__has 32.17% O 3 character in a s0.61 p3 hybrid

137. A antibonding orbital for S2-O5 with 0.1109 electrons
__has 62.66% S 2 character in a sp2.25 d0.05 hybrid
__has 37.34% O 5 character in a s0.82 p3 hybrid

138. A antibonding orbital for S2-O6 with 0.1103 electrons
__has 62.76% S 2 character in a sp2.26 d0.05 hybrid
__has 37.24% O 6 character in a s0.83 p3 hybrid

-With core pairs on: O 1 S 2 S 2 S 2 S 2 S 2 O 3 O 5 O 6 -

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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 O1-S2 with the antibonding acceptor orbital, 136, for S2-O3 is 22.0 kJ/mol.

The interaction of bonding donor orbital, 3, for S2-O3 with the antibonding acceptor orbital, 134, for O1-S2 is 22.5 kJ/mol.

The interaction of bonding donor orbital, 4, for S2-O5 with the antibonding acceptor orbital, 134, for O1-S2 is 24.6 kJ/mol.

The interaction of bonding donor orbital, 5, for S2-O6 with the antibonding acceptor orbital, 136, for S2-O3 is 24.9 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the antibonding acceptor orbital, 136, for S2-O3 is 50.9 kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O3 with the antibonding acceptor orbital, 134, for O1-S2 is 51.3 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O5 with the antibonding acceptor orbital, 134, for O1-S2 is 83.8 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O5 with the antibonding acceptor orbital, 136, for S2-O3 is 27.9 kJ/mol.

The interaction of the second lone pair donor orbital, 21, for O5 with the antibonding acceptor orbital, 138, for S2-O6 is 120. kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O5 with the antibonding acceptor orbital, 134, for O1-S2 is 99.0 kJ/mol.

The interaction of the third lone pair donor orbital, 22, for O5 with the antibonding acceptor orbital, 136, for S2-O3 is 139. kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O6 with the antibonding acceptor orbital, 134, for O1-S2 is 32.6 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O6 with the antibonding acceptor orbital, 136, for S2-O3 is 76.8 kJ/mol.

The interaction of the second lone pair donor orbital, 24, for O6 with the antibonding acceptor orbital, 137, for S2-O5 is 121. kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O6 with the antibonding acceptor orbital, 134, for O1-S2 is 132. kJ/mol.

The interaction of the third lone pair donor orbital, 25, for O6 with the antibonding acceptor orbital, 136, for S2-O3 is 105. 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 ----- 0.352

28 ----- 0.200


27 ----- -0.425


26 ----- -1.810


25 -^-v- -8.330

24 -^-v- -8.536

23 -^-v- -8.657

22 -^-v- -9.609

21 -^-v- -9.723

20 -^-v- -10.23


19 -^-v- -11.35

18 -^-v- -12.11

17 -^-v- -12.92

16 -^-v- -13.54


15 -^-v- -15.84


14 -^-v- -17.72


13 -^-v- -26.31

12 -^-v- -26.55

11 -^-v- -26.96


10 -^-v- -30.14


9 -^-v- -161.6
8 -^-v- -161.7
7 -^-v- -161.7


6 -^-v- -214.5


5 -^-v- -507.6
4 -^-v- -507.7


3 -^-v- -508.8
2 -^-v- -508.8


1 -^-v- -2394.

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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 = -700.4115762535 Hartrees

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