MolVis - Molekülvisualisierungen - Fakultät für Chemie und Pharmazie

Frontier and near to the HOMO-LUMO front Molecular Orbitals in 3D

The molecular orbitals result from quantum chemical calculations using the program package ORCA (by Hans-Ulrich Wagner, München, 16. Sep. 2013).
The input and output of ORCA is managed using the opensource program Gabedit.
The orbital visualisation is produced using the opensource program JSmol.

 

Alternant pi-Systems

     Non-alternant pi-Systems

pi-Orbital-Chains pi-Orbital-even-membered-Cycles pi-Orbital-odd-membered-Cycles
Ethene (2)
Butadiene (4)
Hexatriene (6)
Octatetraene (8)
Decapentaene (10)
Benzene (6)
Naphthalene (10)
Anthracene (14)
Phenanthrene (14)
 
Triafulvene (3)
Fulvene (5)
Heptafulvene (7)

Azulene (5,7)
IDNameFormulaMolecular OrbitalsNumber of Orbitals
1

Formaldehyde (Sigma and Pi Orbitals)

CH2O

HOMO-1 to LUMO 3
2

Acetylene (Frontier Orbitals)

C2H2

HOMO to LUMO (degenerated) 4
3

Acetaldehyde (Frontier Orbitals)

C2H2O

HOMO-1 to LUMO 3
4

Acetic acid (Frontier Orbitals)

C2H2O2

HOMO-2 to LUMO 4
5

Ethene (Frontier Orbitals)

C2H4

HOMO to LUMO 2
6

Ethene (Orbitals)

C2H4

HOMO -7 to LUMO 9
7

Trimethincyanine (Frontier Orbitals)

C3H7N2

HOMO to LUMO (Charge not shown) 2
8

Methylacetamide

C3H7NO

HOMO-2 to LUMO 4
9

Methylacetate

C2H4O2

HOMO-1 to LUMO 3
10

Dimethyl sulfoxide (Frontier Orbitals)

C2H6OS

HOMO-2 to LUMO 4
11

Acrolein (Frontier Orbitals)

C3H4O

HOMO-1 to LUMO 3
12

Acetone (Frontier Orbitals)

C3H6O

HOMO-1 to LUMO 3
13

Triafulvene (Frontier Orbitals)

C4H4

HOMO to LUMO 2
14

Pyrrole (Pi Orbitals)

C4H5N

HOMO-1 to LUMO 3
15

Butadiene (Pi Orbitals)

C4H6

HOMO-1 to LUMO+1 4
16

Diethylether

C4H10O

HOMO-1 to LUMO 3
17

Cyclopentadiene (Frontier Orbitals)

C5H6

HOMO to LUMO 2
18

Pyridine (Sigma and Pi Orbitals)

C6H5N

HOMO-1 to LUMO 3
19

Fulvene (Frontier Orbitals)

C6H6

HOMO-1 to LUMO 3
20

Fulvene (Frontier Orbitals; only pi-orbitals are shown)

C6H6

HOMO-2 to LUMO+2 6
21

Hexatriene (Frontier Orbitals)

C6H8

HOMO to LUMO 2
22

Benzene (Frontier Orbitals - degenerated)

C6H6

HOMO-1 to LUMO+1 6
23

Benzenium ion (Frontier Orbitals)

C6H7+

HOMO-1 to LUMO 3
24

Heptafulvene (Frontier Orbitals)

C8H8

HOMO to LUMO 2
25

Octatetraene (Frontier Orbitals)

C8H10

HOMO to LUMO 2
26

Naphthalene (Frontier Orbitals)

C10H8

HOMO to LUMO 2
27

Azulene (Frontier Orbitals)

C10H8

HOMO to LUMO 2
28

Decapentaene (Frontier Orbitals)

C10H12

HOMO to LUMO 2
29

Azobenzene trans

C12H10N2

HOMO-1 to LUMO 3
30

Azobenzene cis

C12H10N2

HOMO-1 to LUMO 2
31

Anthracene (Frontier Orbitals)

C14H10

HOMO to LUMO 2
32

Phenanthrene (Frontier Orbitals)

C14H10

HOMO to LUMO 2
33

Stilben trans

C14H12

HOMO to LUMO 2
34

Stilben cis

C14H12

HOMO to LUMO 2
35

Indigo (Frontier Orbitals)

C16H10N2O2

HOMO to LUMO 2
36

Sulfur trioxide (Sigma and Pi Orbitals)

SO3

HOMO to LUMO 2