CH3PH2=S

H3H8S7
\ | //
H5 - C1 - P2
/ \
H4H6
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=-0.254
P2 charge= 0.046
H3 charge= 0.125
H4 charge= 0.125
H5 charge= 0.106
H6 charge= 0.102
S7 charge=-0.354
H8 charge= 0.101
with a dipole moment of 4.55484 Debye

Bond Lengths:

between C1 and P2: distance=1.846 ang___ between C1 and H3: distance=1.102 ang___
between C1 and H4: distance=1.102 ang___ between C1 and H5: distance=1.105 ang___
between C1 and S7: distance=3.268 ang___ between P2 and H6: distance=1.439 ang___
between P2 and S7: distance=1.977 ang___ between P2 and H8: distance=1.440 ang___

Bond Angles:

for H3-C1-P2: angle=108.7 deg___ for H4-C1-P2: angle=108.8 deg___
for H5-C1-P2: angle=110.2 deg___ for H6-P2-C1: angle=102.1 deg___
for S7-P2-C1: angle=117.4 deg___ for H8-P2-C1: angle=102.0 deg___

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Bond Orders (Mulliken):

between C1 and P2: order=0.888___ between C1 and H3: order=0.945___
between C1 and H4: order=0.945___ between C1 and H5: order=0.928___
between C1 and S7: order=-0.054___ between P2 and H6: order=0.883___
between P2 and S7: order=1.452___ between P2 and H8: order=0.883___

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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-P2 with 1.9888 electrons
__has 59.06% C 1 character in a sp2.91 hybrid
__has 40.94% P 2 character in a sp2.90 hybrid

2. A bonding orbital for C1-H3 with 1.9918 electrons
__has 61.60% C 1 character in a s0.98 p3 hybrid
__has 38.40% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9918 electrons
__has 61.62% C 1 character in a s0.99 p3 hybrid
__has 38.38% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9907 electrons
__has 60.90% C 1 character in a sp2.99 hybrid
__has 39.10% H 5 character in a s orbital

5. A bonding orbital for P2-H6 with 1.9831 electrons
__has 49.61% P 2 character in a s0.82 p3 hybrid
__has 50.39% H 6 character in a s orbital

6. A bonding orbital for P2-S7 with 1.9876 electrons
__has 53.00% P 2 character in a sp2.04 hybrid
__has 47.00% S 7 character in a s0.50 p3 hybrid

7. A bonding orbital for P2-H8 with 1.9831 electrons
__has 49.63% P 2 character in a s0.82 p3 hybrid
__has 50.37% H 8 character in a s orbital

19. A lone pair orbital for S7 with 1.9910 electrons
__made from a sp0.16 hybrid

20. A lone pair orbital for S7 with 1.8519 electrons
__made from a p-pi orbital ( 99.77% p 0.22% d)

21. A lone pair orbital for S7 with 1.8513 electrons
__made from a p-pi orbital ( 99.77% p 0.23% d)

114. A antibonding orbital for P2-H6 with 0.1005 electrons
__has 50.39% P 2 character in a s0.82 p3 hybrid
__has 49.61% H 6 character in a s orbital

116. A antibonding orbital for P2-H8 with 0.1008 electrons
__has 50.37% P 2 character in a s0.82 p3 hybrid
__has 49.63% H 8 character in a s orbital

-With core pairs on: C 1 P 2 P 2 P 2 P 2 P 2 S 7 S 7 S 7 S 7 S 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, 20, for S7 with the antibonding acceptor orbital, 110, for C1-P2 is 80.0 kJ/mol.

The interaction of the second lone pair donor orbital, 20, for S7 with the antibonding acceptor orbital, 114, for P2-H6 is 60.8 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for S7 with the antibonding acceptor orbital, 114, for P2-H6 is 39.4 kJ/mol.

The interaction of the third lone pair donor orbital, 21, for S7 with the antibonding acceptor orbital, 116, for P2-H8 is 98.3 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.

25 ----- 0.467

24 ----- 0.162


23 ----- -0.393

22 ----- -0.847


21 -^-v- -5.553
20 -^-v- -5.591


19 -^-v- -8.914

18 -^-v- -9.880

17 -^-v- -10.00


16 -^-v- -11.11

15 -^-v- -11.55


14 -^-v- -14.63


13 -^-v- -17.38


12 -^-v- -19.51


11 -^-v- -124.9
10 -^-v- -125.0
9 -^-v- -125.0


8 -^-v- -153.5
7 -^-v- -153.6

6 -^-v- -153.9


5 -^-v- -172.5


4 -^-v- -206.6


3 -^-v- -267.1


2 -^-v- -2070.


1 -^-v- -2385.

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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 = -780.7558042859 Hartrees

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