TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 4.181 eV |
| ▸ | S2 | — | 0.004 | 4.454 eV |
| ▸ | S3 | — | 0.031 | 4.654 eV |
| ▸ | S4 | — | 0.736 | 4.872 eV |
| ▸ | S5 | — | 0.117 | 5.135 eV |
| ▸ | S6 | — | 0.468 | 5.190 eV |
| ▸ | S7 | — | 0.011 | 5.303 eV |
| ▸ | S8 | — | 1.147 | 5.366 eV |
| ▸ | S9 | — | 0.270 | 5.550 eV |
| ▸ | S10 | — | 0.000 | 5.608 eV |
| ▸ | S11 | — | 0.072 | 5.764 eV |
| ▸ | S12 | — | 0.042 | 6.096 eV |
| ▸ | S13 | — | 0.064 | 6.114 eV |
| ▸ | S14 | — | 0.165 | 6.120 eV |
| ▸ | S15 | — | 0.188 | 6.159 eV |
| ▸ | S16 | — | 0.161 | 6.244 eV |
| ▸ | S17 | — | 0.026 | 6.296 eV |
| ▸ | S18 | — | 0.015 | 6.464 eV |
| ▸ | S19 | — | 0.151 | 6.517 eV |
| ▸ | S20 | — | 0.051 | 6.641 eV |
| ▸ | S21 | — | 0.263 | 6.664 eV |
| ▸ | S22 | — | 0.004 | 6.678 eV |
| ▸ | S23 | — | 0.031 | 6.705 eV |
| ▸ | S24 | — | 0.002 | 6.765 eV |
| ▸ | S25 | — | 0.027 | 6.858 eV |
| ▸ | S26 | — | 0.190 | 6.932 eV |
| ▸ | S27 | — | 0.037 | 6.997 eV |
| ▸ | S28 | — | 0.023 | 7.021 eV |
| ▸ | S29 | — | 0.076 | 7.093 eV |
| ▸ | S30 | — | 0.079 | 7.172 eV |
| ▸ | S31 | — | 0.079 | 7.219 eV |
| ▸ | S32 | — | 0.032 | 7.231 eV |
| ▸ | S33 | — | 0.009 | 7.254 eV |
| ▸ | S34 | — | 0.159 | 7.292 eV |
| ▸ | S35 | — | 0.031 | 7.330 eV |
| ▸ | S36 | — | 0.006 | 7.349 eV |
| ▸ | S37 | — | 0.004 | 7.355 eV |
| ▸ | S38 | — | 0.048 | 7.367 eV |
| ▸ | S39 | — | 0.010 | 7.383 eV |
| ▸ | S40 | — | 0.001 | 7.393 eV |
| ▸ | S41 | — | 0.117 | 7.472 eV |
| ▸ | S42 | — | 0.022 | 7.521 eV |
| ▸ | S43 | — | 0.006 | 7.542 eV |
| ▸ | S44 | — | 0.139 | 7.562 eV |
| ▸ | S45 | — | 0.004 | 7.656 eV |
| ▸ | S46 | — | 0.043 | 7.660 eV |
| ▸ | S47 | — | 0.035 | 7.735 eV |
| ▸ | S48 | — | 0.020 | 7.764 eV |
| ▸ | S49 | — | 0.007 | 7.786 eV |
| ▸ | S50 | — | 0.009 | 7.797 eV |
| ▸ | S51 | — | 0.028 | 7.811 eV |
| ▸ | S52 | — | 0.102 | 7.868 eV |
| ▸ | S53 | — | 0.283 | 7.898 eV |
| ▸ | S54 | — | 0.003 | 7.943 eV |
| ▸ | S55 | — | 0.004 | 7.975 eV |
| ▸ | S56 | — | 0.021 | 7.997 eV |
| ▸ | S57 | — | 0.028 | 8.002 eV |
| ▸ | S58 | — | 0.038 | 8.024 eV |
| ▸ | S59 | — | 0.022 | 8.058 eV |
| ▸ | S60 | — | 0.008 | 8.083 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32421.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:22:05
Added 2026-09-14 08:01:56
Legacy ID None
System
Full Name 7-(2,4-Difluorophenyl)-1,10-dihydropyrrolo[2,3-a]carbazole-3-carbaldehyde
Short Name CID44480198
PubChem CID 44480198
Formula C21H12F2N2O
Mass 346.3 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 |
|---|---|---|---|---|---|---|---|
| 1915 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix