TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.037 | 3.896 eV |
| ▸ | S2 | — | 0.004 | 3.901 eV |
| ▸ | S3 | — | 0.006 | 4.272 eV |
| ▸ | S4 | — | 1.152 | 4.594 eV |
| ▸ | S5 | — | 0.178 | 4.714 eV |
| ▸ | S6 | — | 0.062 | 4.872 eV |
| ▸ | S7 | — | 0.005 | 5.039 eV |
| ▸ | S8 | — | 0.062 | 5.246 eV |
| ▸ | S9 | — | 0.198 | 5.366 eV |
| ▸ | S10 | — | 0.004 | 5.482 eV |
| ▸ | S11 | — | 0.083 | 5.568 eV |
| ▸ | S12 | — | 0.022 | 5.718 eV |
| ▸ | S13 | — | 0.051 | 6.037 eV |
| ▸ | S14 | — | 0.115 | 6.090 eV |
| ▸ | S15 | — | 0.013 | 6.110 eV |
| ▸ | S16 | — | 0.008 | 6.188 eV |
| ▸ | S17 | — | 0.176 | 6.309 eV |
| ▸ | S18 | — | 0.592 | 6.339 eV |
| ▸ | S19 | — | 0.432 | 6.450 eV |
| ▸ | S20 | — | 0.081 | 6.529 eV |
| ▸ | S21 | — | 0.004 | 6.615 eV |
| ▸ | S22 | — | 0.022 | 6.646 eV |
| ▸ | S23 | — | 0.217 | 6.719 eV |
| ▸ | S24 | — | 0.006 | 6.762 eV |
| ▸ | S25 | — | 0.260 | 6.880 eV |
| ▸ | S26 | — | 0.161 | 6.920 eV |
| ▸ | S27 | — | 0.044 | 6.996 eV |
| ▸ | S28 | — | 0.011 | 7.029 eV |
| ▸ | S29 | — | 0.039 | 7.055 eV |
| ▸ | S30 | — | 0.039 | 7.129 eV |
| ▸ | S31 | — | 0.031 | 7.141 eV |
| ▸ | S32 | — | 0.000 | 7.212 eV |
| ▸ | S33 | — | 0.137 | 7.246 eV |
| ▸ | S34 | — | 0.008 | 7.309 eV |
| ▸ | S35 | — | 0.042 | 7.342 eV |
| ▸ | S36 | — | 0.039 | 7.393 eV |
| ▸ | S37 | — | 0.068 | 7.415 eV |
| ▸ | S38 | — | 0.022 | 7.471 eV |
| ▸ | S39 | — | 0.020 | 7.500 eV |
| ▸ | S40 | — | 0.035 | 7.532 eV |
| ▸ | S41 | — | 0.007 | 7.552 eV |
| ▸ | S42 | — | 0.117 | 7.607 eV |
| ▸ | S43 | — | 0.187 | 7.654 eV |
| ▸ | S44 | — | 0.023 | 7.667 eV |
| ▸ | S45 | — | 0.003 | 7.688 eV |
| ▸ | S46 | — | 0.041 | 7.701 eV |
| ▸ | S47 | — | 0.141 | 7.745 eV |
| ▸ | S48 | — | 0.034 | 7.802 eV |
| ▸ | S49 | — | 0.004 | 7.824 eV |
| ▸ | S50 | — | 0.161 | 7.851 eV |
| ▸ | S51 | — | 0.034 | 7.868 eV |
| ▸ | S52 | — | 0.017 | 7.887 eV |
| ▸ | S53 | — | 0.038 | 7.922 eV |
| ▸ | S54 | — | 0.016 | 7.940 eV |
| ▸ | S55 | — | 0.001 | 7.948 eV |
| ▸ | S56 | — | 0.006 | 7.998 eV |
| ▸ | S57 | — | 0.100 | 8.030 eV |
| ▸ | S58 | — | 0.030 | 8.055 eV |
| ▸ | S59 | — | 0.068 | 8.069 eV |
| ▸ | S60 | — | 0.056 | 8.082 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30105.25
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:07:20
Added 2026-09-10 20:40:41
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-nonaene-12,14-dione
Short Name CID16105510
PubChem CID 16105510
Formula C22H14N2O2
Mass 338.4 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-nonaene-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 |
|---|---|---|---|---|---|---|---|
| 1506 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix