TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.064 | 3.615 eV |
| ▸ | S2 | — | 0.041 | 3.814 eV |
| ▸ | S3 | — | 0.001 | 4.329 eV |
| ▸ | S4 | — | 0.607 | 4.355 eV |
| ▸ | S5 | — | 1.291 | 4.482 eV |
| ▸ | S6 | — | 0.145 | 4.826 eV |
| ▸ | S7 | — | 0.183 | 4.877 eV |
| ▸ | S8 | — | 0.002 | 4.930 eV |
| ▸ | S9 | — | 0.005 | 5.016 eV |
| ▸ | S10 | — | 0.001 | 5.358 eV |
| ▸ | S11 | — | 0.019 | 5.398 eV |
| ▸ | S12 | — | 0.448 | 5.435 eV |
| ▸ | S13 | — | 0.000 | 5.474 eV |
| ▸ | S14 | — | 0.064 | 5.498 eV |
| ▸ | S15 | — | 0.053 | 5.525 eV |
| ▸ | S16 | — | 0.059 | 5.591 eV |
| ▸ | S17 | — | 0.040 | 5.650 eV |
| ▸ | S18 | — | 0.557 | 5.827 eV |
| ▸ | S19 | — | 0.024 | 5.861 eV |
| ▸ | S20 | — | 0.033 | 6.042 eV |
| ▸ | S21 | — | 0.034 | 6.056 eV |
| ▸ | S22 | — | 0.148 | 6.177 eV |
| ▸ | S23 | — | 0.240 | 6.222 eV |
| ▸ | S24 | — | 0.040 | 6.294 eV |
| ▸ | S25 | — | 0.117 | 6.302 eV |
| ▸ | S26 | — | 0.362 | 6.348 eV |
| ▸ | S27 | — | 0.000 | 6.406 eV |
| ▸ | S28 | — | 0.001 | 6.407 eV |
| ▸ | S29 | — | 0.020 | 6.455 eV |
| ▸ | S30 | — | 0.117 | 6.467 eV |
| ▸ | S31 | — | 0.064 | 6.499 eV |
| ▸ | S32 | — | 0.096 | 6.692 eV |
| ▸ | S33 | — | 0.024 | 6.711 eV |
| ▸ | S34 | — | 0.006 | 6.749 eV |
| ▸ | S35 | — | 0.143 | 6.766 eV |
| ▸ | S36 | — | 0.014 | 6.813 eV |
| ▸ | S37 | — | 0.003 | 6.839 eV |
| ▸ | S38 | — | 0.091 | 6.851 eV |
| ▸ | S39 | — | 0.097 | 6.879 eV |
| ▸ | S40 | — | 0.009 | 6.934 eV |
| ▸ | S41 | — | 0.096 | 6.966 eV |
| ▸ | S42 | — | 0.086 | 6.989 eV |
| ▸ | S43 | — | 0.003 | 6.999 eV |
| ▸ | S44 | — | 0.189 | 7.026 eV |
| ▸ | S45 | — | 0.021 | 7.082 eV |
| ▸ | S46 | — | 0.002 | 7.158 eV |
| ▸ | S47 | — | 0.024 | 7.192 eV |
| ▸ | S48 | — | 0.009 | 7.200 eV |
| ▸ | S49 | — | 0.091 | 7.208 eV |
| ▸ | S50 | — | 0.118 | 7.227 eV |
| ▸ | S51 | — | 0.143 | 7.264 eV |
| ▸ | S52 | — | 0.109 | 7.289 eV |
| ▸ | S53 | — | 0.033 | 7.326 eV |
| ▸ | S54 | — | 0.018 | 7.380 eV |
| ▸ | S55 | — | 0.021 | 7.405 eV |
| ▸ | S56 | — | 0.003 | 7.417 eV |
| ▸ | S57 | — | 0.022 | 7.434 eV |
| ▸ | S58 | — | 0.035 | 7.459 eV |
| ▸ | S59 | — | 0.015 | 7.467 eV |
| ▸ | S60 | — | 0.091 | 7.485 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39371.75
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:02:21
Added 2026-09-14 08:07:30
Legacy ID None
System
Full Name 7-Pyridin-4-yl-1,4,14-triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
Short Name CID5330678
PubChem CID 5330678
Formula C28H18N4O2
Mass 442.5 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 |
|---|---|---|---|---|---|---|---|
| 1927 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix