TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.011 | 2.261 eV |
| ▸ | S2 | A' | 0.898 | 3.179 eV |
| ▸ | S3 | A' | 0.001 | 3.760 eV |
| ▸ | S4 | A' | 0.566 | 4.144 eV |
| ▸ | S5 | A' | 0.291 | 4.297 eV |
| ▸ | S6 | A" | 0.000 | 4.384 eV |
| ▸ | S7 | A' | 0.006 | 4.470 eV |
| ▸ | S8 | A' | 0.068 | 4.941 eV |
| ▸ | S9 | A' | 0.284 | 5.220 eV |
| ▸ | S10 | A' | 0.045 | 5.385 eV |
| ▸ | S11 | A" | 0.000 | 5.496 eV |
| ▸ | S12 | A' | 0.363 | 5.539 eV |
| ▸ | S13 | A' | 0.002 | 5.734 eV |
| ▸ | S14 | A' | 0.050 | 5.833 eV |
| ▸ | S15 | A" | 0.000 | 5.939 eV |
| ▸ | S16 | A' | 0.444 | 6.024 eV |
| ▸ | S17 | A" | 0.001 | 6.296 eV |
| ▸ | S18 | A' | 0.174 | 6.346 eV |
| ▸ | S19 | A" | 0.000 | 6.458 eV |
| ▸ | S20 | A' | 0.033 | 6.461 eV |
| ▸ | S21 | A" | 0.000 | 6.510 eV |
| ▸ | S22 | A" | 0.000 | 6.540 eV |
| ▸ | S23 | A' | 0.228 | 6.552 eV |
| ▸ | S24 | A' | 0.073 | 6.580 eV |
| ▸ | S25 | A" | 0.000 | 6.640 eV |
| ▸ | S26 | A" | 0.000 | 6.791 eV |
| ▸ | S27 | A" | 0.000 | 6.920 eV |
| ▸ | S28 | A' | 0.116 | 6.927 eV |
| ▸ | S29 | A' | 0.030 | 6.961 eV |
| ▸ | S30 | A' | 0.281 | 6.999 eV |
| ▸ | S31 | A" | 0.000 | 7.010 eV |
| ▸ | S32 | A" | 0.000 | 7.020 eV |
| ▸ | S33 | A" | 0.002 | 7.039 eV |
| ▸ | S34 | A' | 0.328 | 7.047 eV |
| ▸ | S35 | A" | 0.000 | 7.155 eV |
| ▸ | S36 | A" | 0.001 | 7.230 eV |
| ▸ | S37 | A" | 0.001 | 7.280 eV |
| ▸ | S38 | A' | 0.250 | 7.285 eV |
| ▸ | S39 | A' | 0.209 | 7.298 eV |
| ▸ | S40 | A" | 0.002 | 7.346 eV |
| ▸ | S41 | A" | 0.000 | 7.365 eV |
| ▸ | S42 | A' | 0.184 | 7.417 eV |
| ▸ | S43 | A" | 0.000 | 7.503 eV |
| ▸ | S44 | A" | 0.000 | 7.572 eV |
| ▸ | S45 | A" | 0.001 | 7.616 eV |
| ▸ | S46 | A' | 0.042 | 7.647 eV |
| ▸ | S47 | A" | 0.002 | 7.716 eV |
| ▸ | S48 | A" | 0.004 | 7.739 eV |
| ▸ | S49 | A' | 0.101 | 7.762 eV |
| ▸ | S50 | A' | 0.480 | 7.850 eV |
| ▸ | S51 | A" | 0.000 | 7.855 eV |
| ▸ | S52 | A' | 0.199 | 7.900 eV |
| ▸ | S53 | A" | 0.001 | 7.905 eV |
| ▸ | S54 | A" | 0.001 | 7.969 eV |
| ▸ | S55 | A" | 0.000 | 8.011 eV |
| ▸ | S56 | A" | 0.000 | 8.115 eV |
| ▸ | S57 | A" | 0.000 | 8.155 eV |
| ▸ | S58 | A' | 0.193 | 8.158 eV |
| ▸ | S59 | A" | 0.004 | 8.171 eV |
| ▸ | S60 | A" | 0.011 | 8.200 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28840.50
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:56:38
Added 2026-09-10 20:47:40
Legacy ID None
System
Full Name (3Z)-5-fluoro-3-[(3-fluoroazulen-1-yl)methylidene]-1H-indol-2-one
Short Name CID52944383
PubChem CID 52944383
Formula C19H11F2NO
Mass 307.3 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 |
|---|---|---|---|---|---|---|---|
| 1532 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix