TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.069 | 3.614 eV |
| ▸ | S2 | — | 0.008 | 3.861 eV |
| ▸ | S3 | — | 0.000 | 4.335 eV |
| ▸ | S4 | — | 0.245 | 4.448 eV |
| ▸ | S5 | — | 1.023 | 4.660 eV |
| ▸ | S6 | — | 0.252 | 4.898 eV |
| ▸ | S7 | — | 0.004 | 4.936 eV |
| ▸ | S8 | — | 0.177 | 5.004 eV |
| ▸ | S9 | — | 0.355 | 5.457 eV |
| ▸ | S10 | — | 0.015 | 5.485 eV |
| ▸ | S11 | — | 0.001 | 5.574 eV |
| ▸ | S12 | — | 0.028 | 5.599 eV |
| ▸ | S13 | — | 0.137 | 5.785 eV |
| ▸ | S14 | — | 0.053 | 5.850 eV |
| ▸ | S15 | — | 0.382 | 6.066 eV |
| ▸ | S16 | — | 0.058 | 6.178 eV |
| ▸ | S17 | — | 0.286 | 6.251 eV |
| ▸ | S18 | — | 0.403 | 6.267 eV |
| ▸ | S19 | — | 0.314 | 6.314 eV |
| ▸ | S20 | — | 0.001 | 6.395 eV |
| ▸ | S21 | — | 0.015 | 6.481 eV |
| ▸ | S22 | — | 0.002 | 6.489 eV |
| ▸ | S23 | — | 0.127 | 6.505 eV |
| ▸ | S24 | — | 0.109 | 6.617 eV |
| ▸ | S25 | — | 0.005 | 6.726 eV |
| ▸ | S26 | — | 0.008 | 6.736 eV |
| ▸ | S27 | — | 0.010 | 6.834 eV |
| ▸ | S28 | — | 0.002 | 6.903 eV |
| ▸ | S29 | — | 0.014 | 6.913 eV |
| ▸ | S30 | — | 0.003 | 6.949 eV |
| ▸ | S31 | — | 0.017 | 7.014 eV |
| ▸ | S32 | — | 0.096 | 7.069 eV |
| ▸ | S33 | — | 0.441 | 7.145 eV |
| ▸ | S34 | — | 0.086 | 7.200 eV |
| ▸ | S35 | — | 0.087 | 7.279 eV |
| ▸ | S36 | — | 0.020 | 7.304 eV |
| ▸ | S37 | — | 0.025 | 7.307 eV |
| ▸ | S38 | — | 0.009 | 7.352 eV |
| ▸ | S39 | — | 0.019 | 7.365 eV |
| ▸ | S40 | — | 0.084 | 7.388 eV |
| ▸ | S41 | — | 0.001 | 7.417 eV |
| ▸ | S42 | — | 0.028 | 7.468 eV |
| ▸ | S43 | — | 0.015 | 7.483 eV |
| ▸ | S44 | — | 0.004 | 7.523 eV |
| ▸ | S45 | — | 0.016 | 7.556 eV |
| ▸ | S46 | — | 0.003 | 7.565 eV |
| ▸ | S47 | — | 0.031 | 7.623 eV |
| ▸ | S48 | — | 0.031 | 7.636 eV |
| ▸ | S49 | — | 0.003 | 7.687 eV |
| ▸ | S50 | — | 0.000 | 7.692 eV |
| ▸ | S51 | — | 0.007 | 7.732 eV |
| ▸ | S52 | — | 0.039 | 7.764 eV |
| ▸ | S53 | — | 0.006 | 7.770 eV |
| ▸ | S54 | — | 0.200 | 7.800 eV |
| ▸ | S55 | — | 0.008 | 7.847 eV |
| ▸ | S56 | — | 0.032 | 7.881 eV |
| ▸ | S57 | — | 0.001 | 7.926 eV |
| ▸ | S58 | — | 0.010 | 7.940 eV |
| ▸ | S59 | — | 0.008 | 7.972 eV |
| ▸ | S60 | — | 0.022 | 7.980 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32648.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:34:27
Added 2026-09-14 08:03:50
Legacy ID None
System
Full Name 1,4,14-Triazaheptacyclo[16.7.1.0^{2,17}.0^{3,11}.0^{5,10}.0^{12,16}.0^{22,26}]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione
Short Name CID5330635
PubChem CID 5330635
Formula C23H15N3O2
Mass 365.4 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 |
|---|---|---|---|---|---|---|---|
| 1919 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix