TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.228 | 2.887 eV |
| ▸ | S2 | Ag | 0.000 | 3.890 eV |
| ▸ | S3 | Ag | 0.000 | 4.053 eV |
| ▸ | S4 | Ag | 0.000 | 4.104 eV |
| ▸ | S5 | Bu | 0.009 | 4.160 eV |
| ▸ | S6 | Bg | 0.000 | 4.357 eV |
| ▸ | S7 | Au | 0.002 | 4.362 eV |
| ▸ | S8 | Bu | 0.096 | 4.375 eV |
| ▸ | S9 | Ag | 0.000 | 4.380 eV |
| ▸ | S10 | Ag | 0.000 | 4.395 eV |
| ▸ | S11 | Ag | 0.000 | 4.711 eV |
| ▸ | S12 | Ag | 0.000 | 4.923 eV |
| ▸ | S13 | Bg | 0.000 | 5.035 eV |
| ▸ | S14 | Au | 0.003 | 5.038 eV |
| ▸ | S15 | Bu | 0.241 | 5.293 eV |
| ▸ | S16 | Bu | 0.042 | 5.607 eV |
| ▸ | S17 | Bu | 0.202 | 5.643 eV |
| ▸ | S18 | Bu | 0.182 | 5.789 eV |
| ▸ | S19 | Ag | 0.000 | 5.862 eV |
| ▸ | S20 | Bg | 0.000 | 5.916 eV |
| ▸ | S21 | Bg | 0.000 | 5.950 eV |
| ▸ | S22 | Bu | 0.004 | 5.973 eV |
| ▸ | S23 | Bu | 0.134 | 5.982 eV |
| ▸ | S24 | Ag | 0.000 | 6.020 eV |
| ▸ | S25 | Bu | 0.122 | 6.024 eV |
| ▸ | S26 | Ag | 0.000 | 6.058 eV |
| ▸ | S27 | Bu | 0.005 | 6.088 eV |
| ▸ | S28 | Au | 0.001 | 6.118 eV |
| ▸ | S29 | Ag | 0.000 | 6.192 eV |
| ▸ | S30 | Bu | 0.583 | 6.216 eV |
| ▸ | S31 | Bu | 0.291 | 6.265 eV |
| ▸ | S32 | Bg | 0.000 | 6.329 eV |
| ▸ | S33 | Bu | 0.074 | 6.344 eV |
| ▸ | S34 | Ag | 0.000 | 6.364 eV |
| ▸ | S35 | Au | 0.002 | 6.483 eV |
| ▸ | S36 | Bu | 1.208 | 6.488 eV |
| ▸ | S37 | Bg | 0.000 | 6.526 eV |
| ▸ | S38 | Bu | 0.602 | 6.527 eV |
| ▸ | S39 | Ag | 0.000 | 6.614 eV |
| ▸ | S40 | Au | 0.000 | 6.660 eV |
| ▸ | S41 | Bu | 0.002 | 6.694 eV |
| ▸ | S42 | Au | 0.000 | 6.712 eV |
| ▸ | S43 | Au | 0.001 | 6.721 eV |
| ▸ | S44 | Bg | 0.000 | 6.727 eV |
| ▸ | S45 | Bg | 0.000 | 6.730 eV |
| ▸ | S46 | Ag | 0.000 | 6.775 eV |
| ▸ | S47 | Bu | 0.189 | 6.786 eV |
| ▸ | S48 | Bu | 0.924 | 6.789 eV |
| ▸ | S49 | Ag | 0.000 | 6.863 eV |
| ▸ | S50 | Bu | 0.985 | 6.891 eV |
| ▸ | S51 | Au | 0.000 | 6.920 eV |
| ▸ | S52 | Au | 0.002 | 7.051 eV |
| ▸ | S53 | Bg | 0.000 | 7.093 eV |
| ▸ | S54 | Ag | 0.000 | 7.093 eV |
| ▸ | S55 | Au | 0.000 | 7.116 eV |
| ▸ | S56 | Bg | 0.000 | 7.125 eV |
| ▸ | S57 | Ag | 0.000 | 7.154 eV |
| ▸ | S58 | Au | 0.000 | 7.220 eV |
| ▸ | S59 | Bg | 0.000 | 7.255 eV |
| ▸ | S60 | Ag | 0.000 | 7.264 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39339.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:55:26
Added 2026-09-14 08:36:11
Legacy ID None
System
Full Name 7,10,21,24-Tetrazanonacyclo[17.9.2.2^{2,5}.0^{3,15}.0^{4,12}.0^{6,10}.0^{16,29}.0^{20,24}.0^{26,30}]dotriaconta-1(28),2,4,6,12,14,16(29),17,19(30),20,26,31-dodecaene-11,25-dione
Short Name CID89115818
PubChem CID 89115818
Formula C28H16N4O2
Mass 440.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 1991 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix