cyclic OCS

C3
// |
O1 - S2
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= 0.008
S2 charge= 0.041
C3 charge=-0.050
with a dipole moment of 0.49061 Debye

Bond Lengths:

between O1 and S2: distance=1.977 ang___ between O1 and C3: distance=1.237 ang___
between S2 and C3: distance=1.851 ang___

Bond Angles:

for C3-O1-S2: angle=65.71 deg___

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Bond Orders (Mulliken):

between O1 and S2: order=0.546___ between O1 and C3: order=1.326___
between S2 and C3: order=0.890___

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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 1.9262 electrons
__has 68.10% O 1 character in a s0.06 p3 hybrid
__has 31.90% S 2 character in a p3 hybrid

2. A bonding orbital for O1-C3 with 1.9960 electrons
__has 71.46% O 1 character in a sp1.60 hybrid
__has 28.54% C 3 character in a s0.88 p3 hybrid

3. A bonding orbital for O1-C3 with 1.9980 electrons
__has 85.95% O 1 character in a p-pi orbital ( 99.83% p 0.17% d)
__has 14.05% C 3 character in a p-pi orbital ( 98.38% p 1.62% d)

4. A bonding orbital for S2-C3 with 1.8119 electrons
__has 62.73% S 2 character in a s0.40 p3 hybrid
__has 37.27% C 3 character in a s0.20 p3 hybrid

12. A lone pair orbital for O1 with 1.9836 electrons
__made from a sp0.66 hybrid

13. A lone pair orbital for S2 with 1.9977 electrons
__made from a sp0.12 hybrid

14. A lone pair orbital for S2 with 1.9390 electrons
__made from a p-pi orbital ( 99.95% p)

15. A lone pair orbital for C3 with 1.9339 electrons
__made from a sp0.37 hybrid

76. A antibonding orbital for O1-S2 with 0.2422 electrons
__has 31.90% O 1 character in a s0.06 p3 hybrid
__has 68.10% S 2 character in a p3 hybrid

-With core pairs on: O 1 S 2 S 2 S 2 S 2 S 2 C 3 -

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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, 76, for O1-S2 is 21.2 kJ/mol.

The interaction of bonding donor orbital, 1, for O1-S2 with the antibonding acceptor orbital, 79, for S2-C3 is 163. kJ/mol.

The interaction of bonding donor orbital, 4, for S2-C3 with the antibonding acceptor orbital, 76, for O1-S2 is 283. kJ/mol.

The interaction of the second lone pair donor orbital, 14, for S2 with the second antibonding acceptor orbital, 78, for O1-C3 is 76.5 kJ/mol.

The interaction of lone pair donor orbital, 15, for C3 with the antibonding acceptor orbital, 76, for O1-S2 is 37.4 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.

19 ----- 3.017


18 ----- -1.095


17 ----- -3.394


16 ----- -5.078


15 -^-v- -6.802

14 -^-v- -7.085


13 -^-v- -10.32


12 -^-v- -12.30

11 -^-v- -12.52


10 -^-v- -15.05


9 -^-v- -18.64


8 -^-v- -29.55


7 -^-v- -156.3

6 -^-v- -156.5

5 -^-v- -157.0


4 -^-v- -209.5


3 -^-v- -270.4


2 -^-v- -510.3


1 -^-v- -2388.

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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 = -511.4808979385 Hartrees

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