TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.005 | 2.406 eV |
| ▸ | S2 | — | 0.881 | 3.257 eV |
| ▸ | S3 | — | 0.003 | 3.815 eV |
| ▸ | S4 | — | 0.654 | 4.128 eV |
| ▸ | S5 | — | 0.161 | 4.316 eV |
| ▸ | S6 | — | 0.000 | 4.414 eV |
| ▸ | S7 | — | 0.004 | 4.492 eV |
| ▸ | S8 | — | 0.058 | 4.899 eV |
| ▸ | S9 | — | 0.279 | 5.165 eV |
| ▸ | S10 | — | 0.032 | 5.378 eV |
| ▸ | S11 | — | 0.296 | 5.478 eV |
| ▸ | S12 | — | 0.000 | 5.517 eV |
| ▸ | S13 | — | 0.001 | 5.743 eV |
| ▸ | S14 | — | 0.050 | 5.788 eV |
| ▸ | S15 | — | 0.089 | 5.927 eV |
| ▸ | S16 | — | 0.506 | 5.946 eV |
| ▸ | S17 | — | 0.000 | 6.225 eV |
| ▸ | S18 | — | 0.168 | 6.319 eV |
| ▸ | S19 | — | 0.000 | 6.409 eV |
| ▸ | S20 | — | 0.004 | 6.435 eV |
| ▸ | S21 | — | 0.139 | 6.455 eV |
| ▸ | S22 | — | 0.000 | 6.476 eV |
| ▸ | S23 | — | 0.173 | 6.570 eV |
| ▸ | S24 | — | 0.046 | 6.606 eV |
| ▸ | S25 | — | 0.000 | 6.695 eV |
| ▸ | S26 | — | 0.016 | 6.776 eV |
| ▸ | S27 | — | 0.062 | 6.783 eV |
| ▸ | S28 | — | 0.306 | 6.816 eV |
| ▸ | S29 | — | 0.106 | 6.842 eV |
| ▸ | S30 | — | 0.001 | 6.882 eV |
| ▸ | S31 | — | 0.115 | 6.976 eV |
| ▸ | S32 | — | 0.114 | 7.041 eV |
| ▸ | S33 | — | 0.002 | 7.075 eV |
| ▸ | S34 | — | 0.001 | 7.092 eV |
| ▸ | S35 | — | 0.001 | 7.118 eV |
| ▸ | S36 | — | 0.000 | 7.177 eV |
| ▸ | S37 | — | 0.002 | 7.180 eV |
| ▸ | S38 | — | 0.000 | 7.230 eV |
| ▸ | S39 | — | 0.390 | 7.273 eV |
| ▸ | S40 | — | 0.094 | 7.278 eV |
| ▸ | S41 | — | 0.191 | 7.339 eV |
| ▸ | S42 | — | 0.003 | 7.362 eV |
| ▸ | S43 | — | 0.289 | 7.451 eV |
| ▸ | S44 | — | 0.016 | 7.492 eV |
| ▸ | S45 | — | 0.001 | 7.518 eV |
| ▸ | S46 | — | 0.002 | 7.560 eV |
| ▸ | S47 | — | 0.001 | 7.579 eV |
| ▸ | S48 | — | 0.006 | 7.677 eV |
| ▸ | S49 | — | 0.055 | 7.682 eV |
| ▸ | S50 | — | 0.096 | 7.712 eV |
| ▸ | S51 | — | 0.004 | 7.729 eV |
| ▸ | S52 | — | 0.014 | 7.763 eV |
| ▸ | S53 | — | 0.333 | 7.775 eV |
| ▸ | S54 | — | 0.040 | 7.829 eV |
| ▸ | S55 | — | 0.000 | 7.831 eV |
| ▸ | S56 | — | 0.162 | 7.848 eV |
| ▸ | S57 | — | 0.004 | 7.924 eV |
| ▸ | S58 | — | 0.001 | 7.956 eV |
| ▸ | S59 | — | 0.000 | 8.010 eV |
| ▸ | S60 | — | 0.005 | 8.061 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24508.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:47:02
Added 2026-09-10 20:48:11
Legacy ID None
System
Full Name (3Z)-3-(azulen-1-ylmethylidene)-5-methyl-1H-indol-2-one
Short Name CID52948729
PubChem CID 52948729
Formula C20H15NO
Mass 285.3 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1534 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix