CO2...H2 interaction

H2 - H5
O3
||
C1
||
O4
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= 0.713
H2 charge=-0.001
O3 charge=-0.354
O4 charge=-0.356
H5 charge=-0.001
with a dipole moment of 0.00559 Debye

Bond Lengths:

between C1 and O3: distance=1.179 ang___ between C1 and O4: distance=1.179 ang___
between H2 and H5: distance=0.753 ang___ between O3 and O4: distance=2.358 ang___

Bond Angles:

for O3-C1-H2: angle=89.96 deg___ for O4-C1-H2: angle=90.03 deg___
for H5-H2-C1: angle=174.1 deg___

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Bond Orders (Mulliken):

between C1 and O3: order=1.885___ between C1 and O4: order=1.885___
between H2 and H5: order=1.001___ between O3 and O4: order=0.221___

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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-O3 with 1.9991 electrons
__has 36.37% C 1 character in a sp1.00 hybrid
__has 63.63% O 3 character in a sp1.82 hybrid

2. A bonding orbital for C1-O4 with 1.9991 electrons
__has 36.37% C 1 character in a sp1.00 hybrid
__has 63.63% O 4 character in a sp1.82 hybrid

3. A bonding orbital for C1-O4 with 1.9982 electrons
__has 19.53% C 1 character in a p-pi orbital ( 99.11% p 0.89% d)
__has 80.47% O 4 character in a p-pi orbital ( 99.78% p 0.22% d)

4. A bonding orbital for C1-O4 with 1.9982 electrons
__has 19.53% C 1 character in a p-pi orbital ( 99.11% p 0.89% d)
__has 80.47% O 4 character in a p-pi orbital ( 99.78% p 0.22% d)

5. A bonding orbital for H2-H5 with 1.9999 electrons
__has 50.12% H 2 character in a s orbital
__has 49.88% H 5 character in a s orbital

9. A lone pair orbital for O3 with 1.9710 electrons
__made from a sp0.54 hybrid

10. A lone pair orbital for O3 with 1.6695 electrons
__made from a p-pi orbital ( 99.78% p 0.22% d)

11. A lone pair orbital for O3 with 1.6695 electrons
__made from a p-pi orbital ( 99.78% p 0.22% d)

12. A lone pair orbital for O4 with 1.9710 electrons
__made from a sp0.54 hybrid

82. A antibonding orbital for C1-O4 with 0.3143 electrons
__has 80.47% C 1 character in a p-pi orbital ( 99.11% p 0.89% d)
__has 19.53% O 4 character in a p-pi orbital ( 99.78% p 0.22% d)

83. A antibonding orbital for C1-O4 with 0.3143 electrons
__has 80.47% C 1 character in a p-pi orbital ( 99.11% p 0.89% d)
__has 19.53% O 4 character in a p-pi orbital ( 99.78% p 0.22% d)

-With core pairs on: C 1 O 3 O 4 -

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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, 9, for O3 with the antibonding acceptor orbital, 81, for C1-O4 is 88.3 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O3 with the second antibonding acceptor orbital, 82, for C1-O4 is 761. kJ/mol.

The interaction of the third lone pair donor orbital, 11, for O3 with the third antibonding acceptor orbital, 83, for C1-O4 is 761. kJ/mol.

The interaction of lone pair donor orbital, 12, for O4 with the antibonding acceptor orbital, 80, for C1-O3 is 88.3 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.

16 ----- 1.836

15 ----- 0.200


14 ----- -0.976 13 ----- -0.980


12 -^-v- -9.339 11 -^-v- -9.341

10 -^-v- -10.19


9 -^-v- -12.86
8 -^-v- -12.92 7 -^-v- -12.93

6 -^-v- -13.89


5 -^-v- -28.15

4 -^-v- -29.09


3 -^-v- -271.5


2 -^-v- -508.9 1 -^-v- -508.9

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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 = -189.8404965661 Hartrees

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