TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.126 | 3.297 eV |
| ▸ | S2 | A' | 0.049 | 3.579 eV |
| ▸ | S3 | A' | 0.018 | 4.302 eV |
| ▸ | S4 | A" | 0.000 | 4.319 eV |
| ▸ | S5 | A' | 0.711 | 4.628 eV |
| ▸ | S6 | A' | 0.520 | 4.639 eV |
| ▸ | S7 | A' | 0.093 | 4.827 eV |
| ▸ | S8 | A" | 0.000 | 5.018 eV |
| ▸ | S9 | A' | 0.056 | 5.111 eV |
| ▸ | S10 | A' | 0.315 | 5.203 eV |
| ▸ | S11 | A' | 0.069 | 5.394 eV |
| ▸ | S12 | A' | 0.121 | 5.641 eV |
| ▸ | S13 | A' | 0.097 | 5.862 eV |
| ▸ | S14 | A' | 0.351 | 5.914 eV |
| ▸ | S15 | A" | 0.001 | 6.126 eV |
| ▸ | S16 | A' | 0.390 | 6.166 eV |
| ▸ | S17 | A' | 0.333 | 6.229 eV |
| ▸ | S18 | A' | 0.409 | 6.327 eV |
| ▸ | S19 | A" | 0.001 | 6.422 eV |
| ▸ | S20 | A' | 0.178 | 6.432 eV |
| ▸ | S21 | A' | 0.191 | 6.618 eV |
| ▸ | S22 | A' | 0.079 | 6.628 eV |
| ▸ | S23 | A' | 0.014 | 6.679 eV |
| ▸ | S24 | A" | 0.000 | 6.780 eV |
| ▸ | S25 | A' | 0.018 | 6.927 eV |
| ▸ | S26 | A" | 0.000 | 6.956 eV |
| ▸ | S27 | A' | 0.092 | 7.006 eV |
| ▸ | S28 | A" | 0.003 | 7.015 eV |
| ▸ | S29 | A' | 0.049 | 7.081 eV |
| ▸ | S30 | A" | 0.000 | 7.103 eV |
| ▸ | S31 | A" | 0.000 | 7.150 eV |
| ▸ | S32 | A' | 0.074 | 7.172 eV |
| ▸ | S33 | A" | 0.005 | 7.251 eV |
| ▸ | S34 | A' | 0.600 | 7.316 eV |
| ▸ | S35 | A" | 0.001 | 7.363 eV |
| ▸ | S36 | A' | 0.022 | 7.365 eV |
| ▸ | S37 | A' | 0.028 | 7.376 eV |
| ▸ | S38 | A" | 0.000 | 7.416 eV |
| ▸ | S39 | A" | 0.000 | 7.432 eV |
| ▸ | S40 | A" | 0.001 | 7.440 eV |
| ▸ | S41 | A' | 0.027 | 7.443 eV |
| ▸ | S42 | A" | 0.000 | 7.506 eV |
| ▸ | S43 | A" | 0.000 | 7.593 eV |
| ▸ | S44 | A' | 0.177 | 7.608 eV |
| ▸ | S45 | A" | 0.001 | 7.670 eV |
| ▸ | S46 | A" | 0.001 | 7.675 eV |
| ▸ | S47 | A" | 0.000 | 7.693 eV |
| ▸ | S48 | A' | 0.011 | 7.706 eV |
| ▸ | S49 | A' | 0.103 | 7.757 eV |
| ▸ | S50 | A' | 0.052 | 7.791 eV |
| ▸ | S51 | A" | 0.001 | 7.792 eV |
| ▸ | S52 | A" | 0.001 | 7.839 eV |
| ▸ | S53 | A" | 0.000 | 7.878 eV |
| ▸ | S54 | A" | 0.001 | 7.894 eV |
| ▸ | S55 | A" | 0.000 | 7.925 eV |
| ▸ | S56 | A' | 0.381 | 7.928 eV |
| ▸ | S57 | A" | 0.000 | 7.946 eV |
| ▸ | S58 | A' | 0.041 | 7.997 eV |
| ▸ | S59 | A" | 0.000 | 7.999 eV |
| ▸ | S60 | A" | 0.001 | 8.071 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29472.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:51:56
Added 2026-09-10 20:48:46
Legacy ID None
System
Full Name 3,13,18-Triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4,6,8,11(15),17(21),19,22-nonaene-12,14-dione
Short Name CID5330719
PubChem CID 5330719
Formula C20H11N3O2
Mass 325.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1536 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix