TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.159 | 3.597 eV |
| ▸ | S2 | — | 0.016 | 3.715 eV |
| ▸ | S3 | — | 0.007 | 4.199 eV |
| ▸ | S4 | — | 0.103 | 4.461 eV |
| ▸ | S5 | — | 0.250 | 4.629 eV |
| ▸ | S6 | — | 0.619 | 4.673 eV |
| ▸ | S7 | — | 0.041 | 4.782 eV |
| ▸ | S8 | — | 0.327 | 4.893 eV |
| ▸ | S9 | — | 0.519 | 5.019 eV |
| ▸ | S10 | — | 0.129 | 5.264 eV |
| ▸ | S11 | — | 0.034 | 5.402 eV |
| ▸ | S12 | — | 0.011 | 5.475 eV |
| ▸ | S13 | — | 0.096 | 5.703 eV |
| ▸ | S14 | — | 0.313 | 5.926 eV |
| ▸ | S15 | — | 0.338 | 6.012 eV |
| ▸ | S16 | — | 0.064 | 6.095 eV |
| ▸ | S17 | — | 0.042 | 6.133 eV |
| ▸ | S18 | — | 0.211 | 6.159 eV |
| ▸ | S19 | — | 0.547 | 6.202 eV |
| ▸ | S20 | — | 0.163 | 6.301 eV |
| ▸ | S21 | — | 0.226 | 6.343 eV |
| ▸ | S22 | — | 0.156 | 6.370 eV |
| ▸ | S23 | — | 0.113 | 6.531 eV |
| ▸ | S24 | — | 0.024 | 6.663 eV |
| ▸ | S25 | — | 0.020 | 6.673 eV |
| ▸ | S26 | — | 0.016 | 6.691 eV |
| ▸ | S27 | — | 0.037 | 6.750 eV |
| ▸ | S28 | — | 0.001 | 6.877 eV |
| ▸ | S29 | — | 0.005 | 6.908 eV |
| ▸ | S30 | — | 0.010 | 6.961 eV |
| ▸ | S31 | — | 0.019 | 6.999 eV |
| ▸ | S32 | — | 0.007 | 7.014 eV |
| ▸ | S33 | — | 0.028 | 7.048 eV |
| ▸ | S34 | — | 0.017 | 7.124 eV |
| ▸ | S35 | — | 0.075 | 7.150 eV |
| ▸ | S36 | — | 0.230 | 7.211 eV |
| ▸ | S37 | — | 0.047 | 7.276 eV |
| ▸ | S38 | — | 0.041 | 7.316 eV |
| ▸ | S39 | — | 0.128 | 7.328 eV |
| ▸ | S40 | — | 0.100 | 7.348 eV |
| ▸ | S41 | — | 0.047 | 7.380 eV |
| ▸ | S42 | — | 0.097 | 7.411 eV |
| ▸ | S43 | — | 0.029 | 7.436 eV |
| ▸ | S44 | — | 0.030 | 7.466 eV |
| ▸ | S45 | — | 0.063 | 7.489 eV |
| ▸ | S46 | — | 0.030 | 7.552 eV |
| ▸ | S47 | — | 0.044 | 7.569 eV |
| ▸ | S48 | — | 0.005 | 7.602 eV |
| ▸ | S49 | — | 0.008 | 7.666 eV |
| ▸ | S50 | — | 0.008 | 7.684 eV |
| ▸ | S51 | — | 0.002 | 7.707 eV |
| ▸ | S52 | — | 0.052 | 7.727 eV |
| ▸ | S53 | — | 0.009 | 7.756 eV |
| ▸ | S54 | — | 0.001 | 7.763 eV |
| ▸ | S55 | — | 0.001 | 7.804 eV |
| ▸ | S56 | — | 0.007 | 7.836 eV |
| ▸ | S57 | — | 0.017 | 7.872 eV |
| ▸ | S58 | — | 0.050 | 7.894 eV |
| ▸ | S59 | — | 0.001 | 7.928 eV |
| ▸ | S60 | — | 0.002 | 7.943 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30072.59
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:53:21
Added 2026-09-10 21:02:36
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),17,19,21,23-decaene-12,14-dione
Short Name CID9797847
PubChem CID 9797847
Formula C22H12N2O2
Mass 336.4 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),18,20,23-decaene-12,14-dione
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 |
|---|---|---|---|---|---|---|---|
| 1597 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix