H2CO3 isomer, (see note*)

H3 - O4H6
\ /
C1 - O2
//
O5
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= 0.793
O2 charge=-0.547
H3 charge= 0.443
O4 charge=-0.625
O5 charge=-0.514
H6 charge= 0.448
with a dipole moment of 3.22075 Debye

Bond Lengths:

between C1 and O2: distance=1.355 ang___ between C1 and O4: distance=1.378 ang___
between C1 and O5: distance=1.212 ang___ between O2 and O4: distance=2.246 ang___
between O2 and O5: distance=2.273 ang___ between O2 and H6: distance=0.980 ang___
between H3 and O4: distance=0.980 ang___ between O4 and O5: distance=2.300 ang___

Bond Angles:

for H3-C1-O2: angle=140.1 deg___ for O4-C1-O2: angle=110.4 deg___
for O5-C1-O2: angle=124.4 deg___ for H6-O2-C1: angle=108.8 deg___

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Bond Orders (Mulliken):

between C1 and O2: order=1.180___ between C1 and O4: order=1.172___
between C1 and O5: order=2.041___ between O2 and O4: order=-0.159___
between O2 and O5: order=-0.135___ between O2 and H6: order=0.824___
between H3 and O4: order=0.827___ between O4 and O5: order=-0.172___

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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-O2 with 1.9937 electrons
__has 33.56% C 1 character in a sp2.19 hybrid
__has 66.44% O 2 character in a sp2.42 hybrid

2. A bonding orbital for C1-O4 with 1.9951 electrons
__has 33.05% C 1 character in a sp2.32 hybrid
__has 66.95% O 4 character in a sp2.62 hybrid

3. A bonding orbital for C1-O5 with 1.9977 electrons
__has 25.06% C 1 character in a p3 hybrid
__has 74.94% O 5 character in a p3 hybrid

4. A bonding orbital for C1-O5 with 1.9973 electrons
__has 36.18% C 1 character in a sp1.60 hybrid
__has 63.82% O 5 character in a sp1.72 hybrid

5. A bonding orbital for O2-H6 with 1.9859 electrons
__has 75.18% O 2 character in a s0.89 p3 hybrid
__has 24.82% H 6 character in a s orbital

6. A bonding orbital for H3-O4 with 1.9873 electrons
__has 24.29% H 3 character in a s orbital
__has 75.71% O 4 character in a s0.91 p3 hybrid

11. A lone pair orbital for O2 with 1.9782 electrons
__made from a sp1.08 hybrid

12. A lone pair orbital for O2 with 1.8833 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

13. A lone pair orbital for O4 with 1.9803 electrons
__made from a sp1.03 hybrid

14. A lone pair orbital for O4 with 1.8980 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

15. A lone pair orbital for O5 with 1.9756 electrons
__made from a sp0.58 hybrid

16. A lone pair orbital for O5 with 1.8601 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)

105. A antibonding orbital for C1-O5 with 0.2057 electrons
__has 74.94% C 1 character in a p3 hybrid
__has 25.06% O 5 character in a p3 hybrid

-With core pairs on: C 1 O 2 O 4 O 5 -

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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, 5, for O2-H6 with the second antibonding acceptor orbital, 106, for C1-O5 is 36.1 kJ/mol.

The interaction of bonding donor orbital, 6, for H3-O4 with the antibonding acceptor orbital, 103, for C1-O2 is 27.8 kJ/mol.

The interaction of lone pair donor orbital, 11, for O2 with the antibonding acceptor orbital, 104, for C1-O4 is 36.7 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for O2 with the antibonding acceptor orbital, 105, for C1-O5 is 232. kJ/mol.

The interaction of lone pair donor orbital, 13, for O4 with the second antibonding acceptor orbital, 106, for C1-O5 is 45.6 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for O4 with the antibonding acceptor orbital, 105, for C1-O5 is 204. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O5 with the antibonding acceptor orbital, 103, for C1-O2 is 163. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O5 with the antibonding acceptor orbital, 104, for C1-O4 is 181. 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 ----- 2.755

19 ----- 1.137


18 ----- -0.064

17 ----- -0.937


16 -^-v- -7.345

15 -^-v- -8.163

14 -^-v- -8.864


13 -^-v- -10.26

12 -^-v- -10.66


11 -^-v- -12.21
10 -^-v- -12.22


9 -^-v- -15.28


8 -^-v- -16.60


7 -^-v- -25.85

6 -^-v- -26.54


5 -^-v- -28.90


4 -^-v- -271.4


3 -^-v- -506.5


2 -^-v- -508.3
1 -^-v- -508.4

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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 = -265.1189110576 Hartrees

* Note: This is a higher energy conformational isomer to the lowest energy form, H2CO3.

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