TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.008 | 2.636 eV |
| ▸ | S2 | B | 0.013 | 2.645 eV |
| ▸ | S3 | B | 0.461 | 3.628 eV |
| ▸ | S4 | A | 0.002 | 3.750 eV |
| ▸ | S5 | A | 0.002 | 3.928 eV |
| ▸ | S6 | B | 0.013 | 4.147 eV |
| ▸ | S7 | A | 0.001 | 4.151 eV |
| ▸ | S8 | B | 0.777 | 4.426 eV |
| ▸ | S9 | A | 0.010 | 4.518 eV |
| ▸ | S10 | B | 0.064 | 4.573 eV |
| ▸ | S11 | A | 0.000 | 4.633 eV |
| ▸ | S12 | B | 0.116 | 4.767 eV |
| ▸ | S13 | A | 0.069 | 4.851 eV |
| ▸ | S14 | B | 1.027 | 5.210 eV |
| ▸ | S15 | A | 0.002 | 5.322 eV |
| ▸ | S16 | B | 0.041 | 5.327 eV |
| ▸ | S17 | B | 0.201 | 5.480 eV |
| ▸ | S18 | A | 0.368 | 5.583 eV |
| ▸ | S19 | B | 0.020 | 5.722 eV |
| ▸ | S20 | A | 0.065 | 5.747 eV |
| ▸ | S21 | B | 0.368 | 6.018 eV |
| ▸ | S22 | A | 0.050 | 6.139 eV |
| ▸ | S23 | B | 0.014 | 6.278 eV |
| ▸ | S24 | A | 0.000 | 6.280 eV |
| ▸ | S25 | A | 0.007 | 6.343 eV |
| ▸ | S26 | B | 0.290 | 6.492 eV |
| ▸ | S27 | A | 0.018 | 6.557 eV |
| ▸ | S28 | B | 0.008 | 6.570 eV |
| ▸ | S29 | A | 0.010 | 6.580 eV |
| ▸ | S30 | B | 0.118 | 6.678 eV |
| ▸ | S31 | B | 0.035 | 6.737 eV |
| ▸ | S32 | A | 0.003 | 6.739 eV |
| ▸ | S33 | A | 0.907 | 6.842 eV |
| ▸ | S34 | B | 0.011 | 6.889 eV |
| ▸ | S35 | A | 0.027 | 6.907 eV |
| ▸ | S36 | A | 0.042 | 7.103 eV |
| ▸ | S37 | B | 0.010 | 7.105 eV |
| ▸ | S38 | B | 0.352 | 7.177 eV |
| ▸ | S39 | A | 0.070 | 7.182 eV |
| ▸ | S40 | A | 0.002 | 7.333 eV |
| ▸ | S41 | B | 0.015 | 7.339 eV |
| ▸ | S42 | A | 0.099 | 7.363 eV |
| ▸ | S43 | A | 0.406 | 7.406 eV |
| ▸ | S44 | B | 0.032 | 7.409 eV |
| ▸ | S45 | A | 0.001 | 7.427 eV |
| ▸ | S46 | B | 0.339 | 7.450 eV |
| ▸ | S47 | A | 0.005 | 7.471 eV |
| ▸ | S48 | B | 0.058 | 7.480 eV |
| ▸ | S49 | B | 0.001 | 7.491 eV |
| ▸ | S50 | A | 0.088 | 7.545 eV |
| ▸ | S51 | A | 0.001 | 7.561 eV |
| ▸ | S52 | B | 0.001 | 7.583 eV |
| ▸ | S53 | B | 0.053 | 7.600 eV |
| ▸ | S54 | B | 0.014 | 7.635 eV |
| ▸ | S55 | A | 0.003 | 7.666 eV |
| ▸ | S56 | A | 0.001 | 7.763 eV |
| ▸ | S57 | B | 0.001 | 7.817 eV |
| ▸ | S58 | B | 0.020 | 7.822 eV |
| ▸ | S59 | A | 0.001 | 7.841 eV |
| ▸ | S60 | B | 0.009 | 7.907 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24036.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:28:24
Added 2026-09-10 21:11:04
Legacy ID None
System
Full Name Di(azulen-1-yl)methanone
Short Name di(azulen-1-yl)methanone
PubChem CID 14043869
Formula C21H14O
Mass 282.3 u
Point Group C2
Orientation xz
Aliases Di-1-azulenyl ketone
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
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1635 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix