TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.005 | 2.436 eV |
| ▸ | S2 | A' | 0.921 | 3.257 eV |
| ▸ | S3 | A' | 0.002 | 3.827 eV |
| ▸ | S4 | A' | 0.646 | 4.140 eV |
| ▸ | S5 | A' | 0.154 | 4.315 eV |
| ▸ | S6 | A" | 0.000 | 4.416 eV |
| ▸ | S7 | A' | 0.001 | 4.540 eV |
| ▸ | S8 | A' | 0.072 | 4.948 eV |
| ▸ | S9 | A' | 0.331 | 5.227 eV |
| ▸ | S10 | A' | 0.024 | 5.458 eV |
| ▸ | S11 | A' | 0.321 | 5.536 eV |
| ▸ | S12 | A" | 0.000 | 5.549 eV |
| ▸ | S13 | A' | 0.002 | 5.739 eV |
| ▸ | S14 | A' | 0.040 | 5.800 eV |
| ▸ | S15 | A' | 0.517 | 6.003 eV |
| ▸ | S16 | A" | 0.000 | 6.020 eV |
| ▸ | S17 | A" | 0.000 | 6.233 eV |
| ▸ | S18 | A' | 0.159 | 6.381 eV |
| ▸ | S19 | A" | 0.000 | 6.434 eV |
| ▸ | S20 | A" | 0.000 | 6.482 eV |
| ▸ | S21 | A' | 0.082 | 6.494 eV |
| ▸ | S22 | A" | 0.000 | 6.501 eV |
| ▸ | S23 | A' | 0.211 | 6.590 eV |
| ▸ | S24 | A' | 0.076 | 6.634 eV |
| ▸ | S25 | A" | 0.000 | 6.680 eV |
| ▸ | S26 | A" | 0.000 | 6.775 eV |
| ▸ | S27 | A" | 0.000 | 6.866 eV |
| ▸ | S28 | A' | 0.049 | 6.932 eV |
| ▸ | S29 | A' | 0.217 | 6.948 eV |
| ▸ | S30 | A" | 0.000 | 7.005 eV |
| ▸ | S31 | A' | 0.243 | 7.020 eV |
| ▸ | S32 | A" | 0.001 | 7.058 eV |
| ▸ | S33 | A' | 0.099 | 7.111 eV |
| ▸ | S34 | A" | 0.000 | 7.117 eV |
| ▸ | S35 | A" | 0.000 | 7.186 eV |
| ▸ | S36 | A" | 0.000 | 7.237 eV |
| ▸ | S37 | A" | 0.000 | 7.264 eV |
| ▸ | S38 | A" | 0.000 | 7.292 eV |
| ▸ | S39 | A' | 0.482 | 7.310 eV |
| ▸ | S40 | A' | 0.147 | 7.397 eV |
| ▸ | S41 | A" | 0.001 | 7.406 eV |
| ▸ | S42 | A' | 0.190 | 7.450 eV |
| ▸ | S43 | A" | 0.001 | 7.507 eV |
| ▸ | S44 | A" | 0.000 | 7.538 eV |
| ▸ | S45 | A" | 0.002 | 7.585 eV |
| ▸ | S46 | A" | 0.001 | 7.668 eV |
| ▸ | S47 | A" | 0.002 | 7.673 eV |
| ▸ | S48 | A' | 0.015 | 7.697 eV |
| ▸ | S49 | A' | 0.184 | 7.751 eV |
| ▸ | S50 | A" | 0.000 | 7.763 eV |
| ▸ | S51 | A" | 0.005 | 7.818 eV |
| ▸ | S52 | A' | 0.454 | 7.824 eV |
| ▸ | S53 | A' | 0.142 | 7.917 eV |
| ▸ | S54 | A" | 0.001 | 7.939 eV |
| ▸ | S55 | A" | 0.000 | 7.978 eV |
| ▸ | S56 | A" | 0.000 | 7.990 eV |
| ▸ | S57 | A" | 0.001 | 8.054 eV |
| ▸ | S58 | A" | 0.000 | 8.111 eV |
| ▸ | S59 | A' | 0.077 | 8.145 eV |
| ▸ | S60 | A' | 0.041 | 8.152 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26139.54
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:36:50
Added 2026-09-10 20:47:56
Legacy ID None
System
Full Name (3Z)-3-(azulen-1-ylmethylidene)-5-fluoro-1H-indol-2-one
Short Name CID52947505
PubChem CID 52947505
Formula C19H12FNO
Mass 289.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1533 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix