REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | 1.513 eV | ||
| LUMO+2 | A1 | 0 | 0.969 eV | ||
| LUMO+1 | A2 | 0 | -1.200 eV | ||
| LUMO ● | B1 | 0 | -2.078 eV | ||
| HOMO ● | A2 | 2 | -5.404 eV | ||
| HOMO-1 | B1 | 2 | -6.440 eV | ||
| HOMO-2 | A2 | 2 | -8.291 eV | ||
| HOMO-3 | A1 | 2 | -9.075 eV | ||
| HOMO-4 | B1 | 2 | -9.099 eV | ||
| HOMO-5 | B2 | 2 | -9.771 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -10496.01
Code Orca 6.1.1
Author Peter Puschnig
Date 2026-08-17 11:31:54
Added 2026-08-17 18:46:00
Legacy ID None
System
Full Name Azulene
Short Name azulene
PubChem CID 9231
Formula C10H8
Mass 128.2 u
Point Group C2v
Orientation zy
Aliases
azulen
Azulene (JAN)
Azunamic
Bicyclo(5.3.0)-1,3,5,7,9-decapentaene
Bicyclo(5.3.0)-deca-2,4,6,8,10-pentaene
Bicyclo(5.3.0)decapentaene
BICYCLO-(5.3.0)-DECA-2,4,6,8,10-PENTAENE
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 199 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 199 | |
| 812 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1002 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1564 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 200 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 200 | |
| 201 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 201 |
Input File
Output File
Coefficients
Serving Binaries