TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.229 | 4.270 eV |
| ▸ | S2 | — | 0.376 | 4.484 eV |
| ▸ | S3 | — | 0.044 | 4.966 eV |
| ▸ | S4 | — | 0.124 | 5.013 eV |
| ▸ | S5 | — | 0.139 | 5.231 eV |
| ▸ | S6 | — | 0.862 | 5.334 eV |
| ▸ | S7 | — | 0.252 | 5.575 eV |
| ▸ | S8 | — | 0.066 | 5.705 eV |
| ▸ | S9 | — | 0.026 | 5.919 eV |
| ▸ | S10 | — | 0.073 | 6.038 eV |
| ▸ | S11 | — | 0.266 | 6.061 eV |
| ▸ | S12 | — | 0.183 | 6.147 eV |
| ▸ | S13 | — | 0.020 | 6.214 eV |
| ▸ | S14 | — | 0.166 | 6.269 eV |
| ▸ | S15 | — | 0.390 | 6.366 eV |
| ▸ | S16 | — | 0.037 | 6.441 eV |
| ▸ | S17 | — | 0.005 | 6.466 eV |
| ▸ | S18 | — | 0.010 | 6.523 eV |
| ▸ | S19 | — | 0.056 | 6.563 eV |
| ▸ | S20 | — | 0.124 | 6.640 eV |
| ▸ | S21 | — | 0.027 | 6.788 eV |
| ▸ | S22 | — | 0.018 | 6.805 eV |
| ▸ | S23 | — | 0.050 | 6.817 eV |
| ▸ | S24 | — | 0.019 | 6.863 eV |
| ▸ | S25 | — | 0.005 | 6.895 eV |
| ▸ | S26 | — | 0.015 | 6.985 eV |
| ▸ | S27 | — | 0.022 | 7.057 eV |
| ▸ | S28 | — | 0.058 | 7.079 eV |
| ▸ | S29 | — | 0.011 | 7.154 eV |
| ▸ | S30 | — | 0.020 | 7.172 eV |
| ▸ | S31 | — | 0.000 | 7.198 eV |
| ▸ | S32 | — | 0.023 | 7.226 eV |
| ▸ | S33 | — | 0.060 | 7.278 eV |
| ▸ | S34 | — | 0.105 | 7.309 eV |
| ▸ | S35 | — | 0.001 | 7.371 eV |
| ▸ | S36 | — | 0.108 | 7.388 eV |
| ▸ | S37 | — | 0.060 | 7.453 eV |
| ▸ | S38 | — | 0.115 | 7.523 eV |
| ▸ | S39 | — | 0.002 | 7.558 eV |
| ▸ | S40 | — | 0.003 | 7.564 eV |
| ▸ | S41 | — | 0.066 | 7.597 eV |
| ▸ | S42 | — | 0.008 | 7.616 eV |
| ▸ | S43 | — | 0.069 | 7.651 eV |
| ▸ | S44 | — | 0.220 | 7.677 eV |
| ▸ | S45 | — | 0.021 | 7.706 eV |
| ▸ | S46 | — | 0.001 | 7.726 eV |
| ▸ | S47 | — | 0.017 | 7.774 eV |
| ▸ | S48 | — | 0.034 | 7.796 eV |
| ▸ | S49 | — | 0.024 | 7.822 eV |
| ▸ | S50 | — | 0.063 | 7.853 eV |
| ▸ | S51 | — | 0.009 | 7.862 eV |
| ▸ | S52 | — | 0.193 | 7.871 eV |
| ▸ | S53 | — | 0.007 | 7.892 eV |
| ▸ | S54 | — | 0.010 | 7.913 eV |
| ▸ | S55 | — | 0.011 | 7.916 eV |
| ▸ | S56 | — | 0.031 | 7.936 eV |
| ▸ | S57 | — | 0.003 | 7.949 eV |
| ▸ | S58 | — | 0.054 | 7.989 eV |
| ▸ | S59 | — | 0.101 | 8.039 eV |
| ▸ | S60 | — | 0.138 | 8.045 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28090.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:06:24
Added 2026-09-10 20:41:02
Legacy ID None
System
Full Name 3,13-Diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-14-one
Short Name CID16105511
PubChem CID 16105511
Formula C22H16N2O
Mass 324.4 u
Point Group C1
Orientation xy
Aliases 3,13-Diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
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 |
|---|---|---|---|---|---|---|---|
| 1507 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix