TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.062 | 3.632 eV |
| ▸ | S2 | — | 0.015 | 3.846 eV |
| ▸ | S3 | — | 0.000 | 4.333 eV |
| ▸ | S4 | — | 0.276 | 4.444 eV |
| ▸ | S5 | — | 1.184 | 4.592 eV |
| ▸ | S6 | — | 0.195 | 4.920 eV |
| ▸ | S7 | — | 0.021 | 4.934 eV |
| ▸ | S8 | — | 0.153 | 4.987 eV |
| ▸ | S9 | — | 0.039 | 5.415 eV |
| ▸ | S10 | — | 0.310 | 5.476 eV |
| ▸ | S11 | — | 0.156 | 5.535 eV |
| ▸ | S12 | — | 0.017 | 5.612 eV |
| ▸ | S13 | — | 0.106 | 5.774 eV |
| ▸ | S14 | — | 0.075 | 5.806 eV |
| ▸ | S15 | — | 0.354 | 6.021 eV |
| ▸ | S16 | — | 0.007 | 6.163 eV |
| ▸ | S17 | — | 0.044 | 6.191 eV |
| ▸ | S18 | — | 0.003 | 6.243 eV |
| ▸ | S19 | — | 0.952 | 6.253 eV |
| ▸ | S20 | — | 0.019 | 6.351 eV |
| ▸ | S21 | — | 0.019 | 6.452 eV |
| ▸ | S22 | — | 0.048 | 6.457 eV |
| ▸ | S23 | — | 0.009 | 6.489 eV |
| ▸ | S24 | — | 0.002 | 6.552 eV |
| ▸ | S25 | — | 0.230 | 6.570 eV |
| ▸ | S26 | — | 0.019 | 6.649 eV |
| ▸ | S27 | — | 0.024 | 6.732 eV |
| ▸ | S28 | — | 0.032 | 6.847 eV |
| ▸ | S29 | — | 0.001 | 6.857 eV |
| ▸ | S30 | — | 0.001 | 6.874 eV |
| ▸ | S31 | — | 0.031 | 6.940 eV |
| ▸ | S32 | — | 0.021 | 6.998 eV |
| ▸ | S33 | — | 0.127 | 7.031 eV |
| ▸ | S34 | — | 0.146 | 7.062 eV |
| ▸ | S35 | — | 0.089 | 7.081 eV |
| ▸ | S36 | — | 0.000 | 7.177 eV |
| ▸ | S37 | — | 0.263 | 7.238 eV |
| ▸ | S38 | — | 0.032 | 7.260 eV |
| ▸ | S39 | — | 0.114 | 7.265 eV |
| ▸ | S40 | — | 0.055 | 7.329 eV |
| ▸ | S41 | — | 0.013 | 7.377 eV |
| ▸ | S42 | — | 0.003 | 7.393 eV |
| ▸ | S43 | — | 0.000 | 7.417 eV |
| ▸ | S44 | — | 0.019 | 7.449 eV |
| ▸ | S45 | — | 0.032 | 7.491 eV |
| ▸ | S46 | — | 0.022 | 7.563 eV |
| ▸ | S47 | — | 0.003 | 7.578 eV |
| ▸ | S48 | — | 0.016 | 7.616 eV |
| ▸ | S49 | — | 0.027 | 7.621 eV |
| ▸ | S50 | — | 0.074 | 7.633 eV |
| ▸ | S51 | — | 0.066 | 7.649 eV |
| ▸ | S52 | — | 0.006 | 7.687 eV |
| ▸ | S53 | — | 0.018 | 7.729 eV |
| ▸ | S54 | — | 0.004 | 7.747 eV |
| ▸ | S55 | — | 0.046 | 7.772 eV |
| ▸ | S56 | — | 0.142 | 7.776 eV |
| ▸ | S57 | — | 0.008 | 7.843 eV |
| ▸ | S58 | — | 0.001 | 7.859 eV |
| ▸ | S59 | — | 0.008 | 7.894 eV |
| ▸ | S60 | — | 0.001 | 7.900 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45155.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:06:29
Added 2026-09-14 08:05:57
Legacy ID None
System
Full Name 7-Chloro-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(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
Short Name CID5330673
PubChem CID 5330673
Formula C23H14ClN3O2
Mass 399.8 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 |
|---|---|---|---|---|---|---|---|
| 1924 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix