isopropanol, (CH3)2CHOH

H4H5
\ |
H12C3 - H6
| /
O1 - C2H9
| \ |
H11C7 - H8
/
H10
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=-0.698
C2 charge= 0.564
C3 charge=-0.666
H4 charge= 0.167
H5 charge= 0.167
H6 charge= 0.166
C7 charge=-0.679
H8 charge= 0.170
H9 charge= 0.170
H10 charge= 0.170
H11 charge= 0.053
H12 charge= 0.413
with a dipole moment of 1.84941 Debye

Bond Lengths:

between O1 and C2: distance=1.451 ang___ between O1 and H11: distance=2.024 ang___
between O1 and H12: distance=0.978 ang___ between C2 and C3: distance=1.535 ang___
between C2 and C7: distance=1.536 ang___ between C2 and H11: distance=1.107 ang___
between C3 and H4: distance=1.103 ang___ between C3 and H5: distance=1.107 ang___
between C3 and H6: distance=1.105 ang___ between C3 and C7: distance=2.554 ang___
between C7 and H8: distance=1.105 ang___ between C7 and H9: distance=1.108 ang___
between C7 and H10: distance=1.103 ang___

Bond Angles:

for C3-C2-O1: angle=110.9 deg___ for H4-C3-C2: angle=110.4 deg___
for H5-C3-C2: angle=110.5 deg___ for H6-C3-C2: angle=111.1 deg___
for C7-C2-O1: angle=110.8 deg___ for H8-C7-C2: angle=111.3 deg___
for H9-C7-C2: angle=110.5 deg___ for H10-C7-C2: angle=110.3 deg___
for H11-C2-O1: angle=103.7 deg___ for H12-O1-C2: angle=107.4 deg___

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Bond Orders (Mulliken):

between O1 and C2: order=0.821___ between O1 and H11: order=-0.055___
between O1 and H12: order=0.858___ between C2 and C3: order=0.896___
between C2 and C7: order=0.896___ between C2 and H11: order=0.994___
between C3 and H4: order=0.974___ between C3 and H5: order=0.972___
between C3 and H6: order=0.994___ between C3 and C7: order=-0.062___
between C7 and H8: order=0.994___ between C7 and H9: order=0.971___
between C7 and H10: order=0.975___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for O1-C2 with 1.9947 electrons
__has 66.42% O 1 character in a sp2.49 hybrid
__has 33.58% C 2 character in a s0.82 p3 hybrid

2. A bonding orbital for O1-H12 with 1.9911 electrons
__has 72.77% O 1 character in a s0.78 p3 hybrid
__has 27.23% H12 character in a s orbital

3. A bonding orbital for C2-C3 with 1.9936 electrons
__has 50.27% C 2 character in a sp2.50 hybrid
__has 49.73% C 3 character in a sp2.58 hybrid

4. A bonding orbital for C2-C7 with 1.9935 electrons
__has 50.27% C 2 character in a sp2.50 hybrid
__has 49.73% C 7 character in a sp2.58 hybrid

5. A bonding orbital for C2-H11 with 1.9776 electrons
__has 57.91% C 2 character in a s0.83 p3 hybrid
__has 42.09% H11 character in a s orbital

6. A bonding orbital for C3-H4 with 1.9924 electrons
__has 59.86% C 3 character in a s0.96 p3 hybrid
__has 40.14% H 4 character in a s orbital

7. A bonding orbital for C3-H5 with 1.9924 electrons
__has 58.73% C 3 character in a s0.93 p3 hybrid
__has 41.27% H 5 character in a s orbital

8. A bonding orbital for C3-H6 with 1.9899 electrons
__has 59.26% C 3 character in a s0.94 p3 hybrid
__has 40.74% H 6 character in a s orbital

9. A bonding orbital for C7-H8 with 1.9899 electrons
__has 59.26% C 7 character in a s0.94 p3 hybrid
__has 40.74% H 8 character in a s orbital

10. A bonding orbital for C7-H9 with 1.9924 electrons
__has 58.73% C 7 character in a s0.93 p3 hybrid
__has 41.27% H 9 character in a s orbital

11. A bonding orbital for C7-H10 with 1.9924 electrons
__has 59.86% C 7 character in a s0.96 p3 hybrid
__has 40.14% H10 character in a s orbital

16. A lone pair orbital for O1 with 1.9847 electrons
__made from a sp0.97 hybrid

17. A lone pair orbital for O1 with 1.9718 electrons
__made from a p-pi orbital ( 99.96% p)

-With core pairs on: O 1 C 2 C 3 C 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, 17, for O1 with the antibonding acceptor orbital, 136, for C2-C3 is 28.0 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for O1 with the antibonding acceptor orbital, 137, for C2-C7 is 28.7 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.

21 ----- 2.059
20 ----- 1.986
19 ----- 1.890

18 ----- 0.815


17 -^-v- -6.259


16 -^-v- -7.623

15 -^-v- -8.567
14 -^-v- -8.644

13 -^-v- -9.444

12 -^-v- -9.968

11 -^-v- -10.44


10 -^-v- -11.49

9 -^-v- -11.77


8 -^-v- -14.74


7 -^-v- -16.88


6 -^-v- -18.92


5 -^-v- -25.04


4 -^-v- -266.0 3 -^-v- -266.0


2 -^-v- -267.7


1 -^-v- -506.2

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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 = -194.4257886585 Hartrees

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