TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.069 | 3.613 eV |
| ▸ | S2 | — | 0.012 | 3.832 eV |
| ▸ | S3 | — | 0.000 | 4.324 eV |
| ▸ | S4 | — | 0.234 | 4.440 eV |
| ▸ | S5 | — | 1.040 | 4.654 eV |
| ▸ | S6 | — | 0.247 | 4.867 eV |
| ▸ | S7 | — | 0.002 | 4.925 eV |
| ▸ | S8 | — | 0.138 | 4.969 eV |
| ▸ | S9 | — | 0.279 | 5.413 eV |
| ▸ | S10 | — | 0.022 | 5.476 eV |
| ▸ | S11 | — | 0.007 | 5.530 eV |
| ▸ | S12 | — | 0.046 | 5.661 eV |
| ▸ | S13 | — | 0.055 | 5.810 eV |
| ▸ | S14 | — | 0.204 | 5.830 eV |
| ▸ | S15 | — | 0.371 | 6.054 eV |
| ▸ | S16 | — | 0.710 | 6.238 eV |
| ▸ | S17 | — | 0.083 | 6.244 eV |
| ▸ | S18 | — | 0.070 | 6.262 eV |
| ▸ | S19 | — | 0.189 | 6.336 eV |
| ▸ | S20 | — | 0.021 | 6.400 eV |
| ▸ | S21 | — | 0.002 | 6.482 eV |
| ▸ | S22 | — | 0.009 | 6.484 eV |
| ▸ | S23 | — | 0.165 | 6.495 eV |
| ▸ | S24 | — | 0.082 | 6.600 eV |
| ▸ | S25 | — | 0.007 | 6.702 eV |
| ▸ | S26 | — | 0.017 | 6.742 eV |
| ▸ | S27 | — | 0.012 | 6.799 eV |
| ▸ | S28 | — | 0.001 | 6.883 eV |
| ▸ | S29 | — | 0.010 | 6.904 eV |
| ▸ | S30 | — | 0.025 | 6.957 eV |
| ▸ | S31 | — | 0.067 | 7.013 eV |
| ▸ | S32 | — | 0.019 | 7.072 eV |
| ▸ | S33 | — | 0.379 | 7.127 eV |
| ▸ | S34 | — | 0.115 | 7.221 eV |
| ▸ | S35 | — | 0.043 | 7.275 eV |
| ▸ | S36 | — | 0.004 | 7.301 eV |
| ▸ | S37 | — | 0.065 | 7.315 eV |
| ▸ | S38 | — | 0.019 | 7.329 eV |
| ▸ | S39 | — | 0.032 | 7.346 eV |
| ▸ | S40 | — | 0.078 | 7.363 eV |
| ▸ | S41 | — | 0.006 | 7.390 eV |
| ▸ | S42 | — | 0.054 | 7.422 eV |
| ▸ | S43 | — | 0.019 | 7.445 eV |
| ▸ | S44 | — | 0.008 | 7.521 eV |
| ▸ | S45 | — | 0.045 | 7.531 eV |
| ▸ | S46 | — | 0.003 | 7.550 eV |
| ▸ | S47 | — | 0.006 | 7.567 eV |
| ▸ | S48 | — | 0.017 | 7.632 eV |
| ▸ | S49 | — | 0.002 | 7.664 eV |
| ▸ | S50 | — | 0.025 | 7.685 eV |
| ▸ | S51 | — | 0.017 | 7.716 eV |
| ▸ | S52 | — | 0.017 | 7.741 eV |
| ▸ | S53 | — | 0.033 | 7.768 eV |
| ▸ | S54 | — | 0.114 | 7.776 eV |
| ▸ | S55 | — | 0.018 | 7.822 eV |
| ▸ | S56 | — | 0.031 | 7.861 eV |
| ▸ | S57 | — | 0.010 | 7.885 eV |
| ▸ | S58 | — | 0.019 | 7.912 eV |
| ▸ | S59 | — | 0.017 | 7.944 eV |
| ▸ | S60 | — | 0.007 | 7.953 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33717.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:34:00
Added 2026-09-14 08:05:04
Legacy ID None
System
Full Name 1,4,14-Triazaheptacyclo[16.8.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,27}]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
Short Name CID5330665
PubChem CID 5330665
Formula C24H17N3O2
Mass 379.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1922 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix