TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.010 | 2.385 eV |
| ▸ | S2 | — | 0.421 | 3.230 eV |
| ▸ | S3 | — | 0.045 | 3.840 eV |
| ▸ | S4 | — | 0.165 | 4.091 eV |
| ▸ | S5 | — | 0.040 | 4.316 eV |
| ▸ | S6 | — | 0.117 | 4.493 eV |
| ▸ | S7 | — | 0.003 | 4.556 eV |
| ▸ | S8 | — | 0.055 | 4.828 eV |
| ▸ | S9 | — | 0.112 | 5.063 eV |
| ▸ | S10 | — | 0.110 | 5.228 eV |
| ▸ | S11 | — | 0.057 | 5.405 eV |
| ▸ | S12 | — | 0.109 | 5.614 eV |
| ▸ | S13 | — | 0.173 | 5.737 eV |
| ▸ | S14 | — | 1.069 | 5.878 eV |
| ▸ | S15 | — | 0.028 | 5.948 eV |
| ▸ | S16 | — | 0.008 | 6.146 eV |
| ▸ | S17 | — | 0.017 | 6.166 eV |
| ▸ | S18 | — | 0.027 | 6.307 eV |
| ▸ | S19 | — | 0.126 | 6.392 eV |
| ▸ | S20 | — | 0.055 | 6.419 eV |
| ▸ | S21 | — | 0.264 | 6.457 eV |
| ▸ | S22 | — | 0.198 | 6.519 eV |
| ▸ | S23 | — | 0.020 | 6.531 eV |
| ▸ | S24 | — | 0.007 | 6.560 eV |
| ▸ | S25 | — | 0.056 | 6.591 eV |
| ▸ | S26 | — | 0.142 | 6.641 eV |
| ▸ | S27 | — | 0.033 | 6.749 eV |
| ▸ | S28 | — | 0.004 | 6.799 eV |
| ▸ | S29 | — | 0.024 | 6.834 eV |
| ▸ | S30 | — | 0.155 | 6.914 eV |
| ▸ | S31 | — | 0.246 | 6.927 eV |
| ▸ | S32 | — | 0.022 | 6.990 eV |
| ▸ | S33 | — | 0.047 | 7.009 eV |
| ▸ | S34 | — | 0.209 | 7.050 eV |
| ▸ | S35 | — | 0.026 | 7.111 eV |
| ▸ | S36 | — | 0.202 | 7.193 eV |
| ▸ | S37 | — | 0.031 | 7.228 eV |
| ▸ | S38 | — | 0.065 | 7.275 eV |
| ▸ | S39 | — | 0.060 | 7.292 eV |
| ▸ | S40 | — | 0.031 | 7.332 eV |
| ▸ | S41 | — | 0.034 | 7.340 eV |
| ▸ | S42 | — | 0.083 | 7.393 eV |
| ▸ | S43 | — | 0.032 | 7.434 eV |
| ▸ | S44 | — | 0.032 | 7.443 eV |
| ▸ | S45 | — | 0.034 | 7.470 eV |
| ▸ | S46 | — | 0.185 | 7.525 eV |
| ▸ | S47 | — | 0.040 | 7.610 eV |
| ▸ | S48 | — | 0.021 | 7.618 eV |
| ▸ | S49 | — | 0.111 | 7.699 eV |
| ▸ | S50 | — | 0.187 | 7.738 eV |
| ▸ | S51 | — | 0.053 | 7.794 eV |
| ▸ | S52 | — | 0.002 | 7.846 eV |
| ▸ | S53 | — | 0.008 | 7.883 eV |
| ▸ | S54 | — | 0.037 | 7.916 eV |
| ▸ | S55 | — | 0.002 | 7.934 eV |
| ▸ | S56 | — | 0.007 | 7.942 eV |
| ▸ | S57 | — | 0.013 | 7.968 eV |
| ▸ | S58 | — | 0.001 | 7.981 eV |
| ▸ | S59 | — | 0.025 | 8.017 eV |
| ▸ | S60 | — | 0.001 | 8.022 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:45:55
Added 2026-09-10 20:43:16
Legacy ID None
System
Full Name (3E)-5-fluoro-3-[(3-methylazulen-1-yl)methylidene]-1H-indol-2-one
Short Name CID25264354
PubChem CID 25264354
Formula C20H14FNO
Mass 303.3 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1514 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix