CH3CH(NH2)CH2CH3, 2-aminobutane

H15
/
H14 - C12H16H3
| \ | /
H13C1 - N2
/ \
H11 - C5H9H4
| \ |
H10C6 - H8
/
H7
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= 0.376
N2 charge=-0.952
H3 charge= 0.364
H4 charge= 0.334
C5 charge= 0.069
C6 charge=-0.391
H7 charge= 0.106
H8 charge= 0.113
H9 charge= 0.085
H10 charge= 0.032
H11 charge= 0.010
C12 charge=-0.606
H13 charge= 0.167
H14 charge= 0.136
H15 charge= 0.170
H16 charge=-0.016
with a dipole moment of 1.27571 Debye

Bond Lengths:

between C1 and N2: distance=1.484 ang___ between C1 and C5: distance=1.542 ang___
between C1 and H10: distance=2.160 ang___ between C1 and H11: distance=2.160 ang___
between C1 and C12: distance=1.536 ang___ between C1 and H16: distance=1.117 ang___
between N2 and H3: distance=1.026 ang___ between N2 and H4: distance=1.026 ang___
between N2 and C5: distance=2.477 ang___ between N2 and C12: distance=2.452 ang___
between N2 and H16: distance=2.164 ang___ between C5 and C6: distance=1.540 ang___
between C5 and H7: distance=2.197 ang___ between C5 and H10: distance=1.108 ang___
between C5 and H11: distance=1.108 ang___ between C5 and C12: distance=2.539 ang___
between C5 and H16: distance=2.159 ang___ between C6 and H7: distance=1.104 ang___
between C6 and H8: distance=1.105 ang___ between C6 and H9: distance=1.106 ang___
between C6 and H10: distance=2.183 ang___ between C12 and H13: distance=1.105 ang___
between C12 and H14: distance=1.104 ang___ between C12 and H15: distance=1.106 ang___
between C12 and H16: distance=2.163 ang___

Bond Angles:

for H3-N2-C1: angle=110.1 deg___ for H4-N2-C1: angle=110.6 deg___
for C5-C1-N2: angle=109.8 deg___ for C6-C5-C1: angle=114.0 deg___
for H7-C6-C5: angle=111.3 deg___ for H8-C6-C5: angle=111.6 deg___
for H9-C6-C5: angle=111.1 deg___ for H10-C5-C1: angle=108.0 deg___
for H11-C5-C1: angle=108.1 deg___ for C12-C1-C5: angle=111.1 deg___
for H13-C12-C1: angle=109.9 deg___ for H14-C12-C1: angle=111.0 deg___
for H15-C12-C1: angle=111.2 deg___ for H16-C1-N2: angle=111.7 deg___

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Bond Orders (Mulliken):

between C1 and N2: order=0.863___ between C1 and C5: order=0.619___
between C1 and H10: order=-0.081___ between C1 and H11: order=-0.067___
between C1 and C12: order=0.873___ between C1 and H16: order=1.069___
between N2 and H3: order=0.932___ between N2 and H4: order=0.946___
between N2 and C5: order=-0.072___ between N2 and C12: order=-0.080___
between N2 and H16: order=-0.068___ between C5 and C6: order=0.742___
between C5 and H7: order=-0.052___ between C5 and H10: order=1.044___
between C5 and H11: order=1.007___ between C5 and C12: order=-0.063___
between C5 and H16: order=-0.076___ between C6 and H7: order=1.006___
between C6 and H8: order=1.003___ between C6 and H9: order=0.984___
between C6 and H10: order=-0.053___ between C12 and H13: order=0.991___
between C12 and H14: order=0.997___ between C12 and H15: order=0.991___
between C12 and H16: order=-0.059___

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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 C1-N2 with 1.9929 electrons
__has 40.99% C 1 character in a s0.95 p3 hybrid
__has 59.01% N 2 character in a sp2.25 hybrid

2. A bonding orbital for C1-C5 with 1.9860 electrons
__has 50.59% C 1 character in a sp2.64 hybrid
__has 49.41% C 5 character in a sp2.66 hybrid

3. A bonding orbital for C1-C12 with 1.9886 electrons
__has 50.94% C 1 character in a sp2.63 hybrid
__has 49.06% C12 character in a sp2.50 hybrid

4. A bonding orbital for C1-H16 with 1.9822 electrons
__has 57.13% C 1 character in a s0.80 p3 hybrid
__has 42.87% H16 character in a s orbital

5. A bonding orbital for N2-H3 with 1.9917 electrons
__has 67.37% N 2 character in a s0.95 p3 hybrid
__has 32.63% H 3 character in a s orbital

6. A bonding orbital for N2-H4 with 1.9912 electrons
__has 67.43% N 2 character in a s0.95 p3 hybrid
__has 32.57% H 4 character in a s orbital

7. A bonding orbital for C5-C6 with 1.9934 electrons
__has 50.26% C 5 character in a sp2.52 hybrid
__has 49.74% C 6 character in a sp2.40 hybrid

8. A bonding orbital for C5-H10 with 1.9845 electrons
__has 59.24% C 5 character in a s0.87 p3 hybrid
__has 40.76% H10 character in a s orbital

9. A bonding orbital for C5-H11 with 1.9834 electrons
__has 58.60% C 5 character in a s0.85 p3 hybrid
__has 41.40% H11 character in a s orbital

10. A bonding orbital for C6-H7 with 1.9921 electrons
__has 59.34% C 6 character in a s0.93 p3 hybrid
__has 40.66% H 7 character in a s orbital

11. A bonding orbital for C6-H8 with 1.9920 electrons
__has 58.94% C 6 character in a s0.92 p3 hybrid
__has 41.06% H 8 character in a s orbital

12. A bonding orbital for C6-H9 with 1.9923 electrons
__has 58.84% C 6 character in a s0.92 p3 hybrid
__has 41.16% H 9 character in a s orbital

13. A bonding orbital for C12-H13 with 1.9922 electrons
__has 59.58% C12 character in a s0.95 p3 hybrid
__has 40.42% H13 character in a s orbital

14. A bonding orbital for C12-H14 with 1.9911 electrons
__has 59.12% C12 character in a s0.93 p3 hybrid
__has 40.88% H14 character in a s orbital

15. A bonding orbital for C12-H15 with 1.9925 electrons
__has 58.87% C12 character in a s0.93 p3 hybrid
__has 41.13% H15 character in a s orbital

21. A lone pair orbital for N2 with 1.9706 electrons
__made from a s0.80 p3 hybrid

-With core pairs on: C 1 N 2 C 5 C 6 C12 -

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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, 21, for N2 with the antibonding acceptor orbital, 175, for C1-H16 is 41.9 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 ----- 2.302

24 ----- 1.985

23 ----- 1.382

22 ----- 0.967


21 -^-v- -5.390


20 -^-v- -7.806

19 -^-v- -7.929

18 -^-v- -8.131

17 -^-v- -8.679

16 -^-v- -8.904

15 -^-v- -9.817

14 -^-v- -10.12

13 -^-v- -10.34


12 -^-v- -11.82
11 -^-v- -11.88


10 -^-v- -13.61


9 -^-v- -15.29


8 -^-v- -17.59


7 -^-v- -18.75


6 -^-v- -21.73


5 -^-v- -265.8
4 -^-v- -265.9

3 -^-v- -266.0

2 -^-v- -267.0


1 -^-v- -376.6

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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 = -213.8692851831 Hartrees

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