TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.064 | 3.640 eV |
| ▸ | S2 | — | 0.012 | 3.845 eV |
| ▸ | S3 | — | 0.000 | 4.323 eV |
| ▸ | S4 | — | 0.231 | 4.456 eV |
| ▸ | S5 | — | 1.036 | 4.657 eV |
| ▸ | S6 | — | 0.245 | 4.888 eV |
| ▸ | S7 | — | 0.007 | 4.923 eV |
| ▸ | S8 | — | 0.147 | 4.973 eV |
| ▸ | S9 | — | 0.266 | 5.414 eV |
| ▸ | S10 | — | 0.022 | 5.482 eV |
| ▸ | S11 | — | 0.003 | 5.542 eV |
| ▸ | S12 | — | 0.078 | 5.667 eV |
| ▸ | S13 | — | 0.012 | 5.709 eV |
| ▸ | S14 | — | 0.169 | 5.838 eV |
| ▸ | S15 | — | 0.109 | 5.859 eV |
| ▸ | S16 | — | 0.000 | 5.932 eV |
| ▸ | S17 | — | 0.336 | 6.059 eV |
| ▸ | S18 | — | 0.087 | 6.245 eV |
| ▸ | S19 | — | 0.328 | 6.263 eV |
| ▸ | S20 | — | 0.353 | 6.272 eV |
| ▸ | S21 | — | 0.227 | 6.342 eV |
| ▸ | S22 | — | 0.052 | 6.408 eV |
| ▸ | S23 | — | 0.008 | 6.426 eV |
| ▸ | S24 | — | 0.001 | 6.470 eV |
| ▸ | S25 | — | 0.145 | 6.515 eV |
| ▸ | S26 | — | 0.026 | 6.536 eV |
| ▸ | S27 | — | 0.062 | 6.618 eV |
| ▸ | S28 | — | 0.010 | 6.679 eV |
| ▸ | S29 | — | 0.041 | 6.752 eV |
| ▸ | S30 | — | 0.006 | 6.775 eV |
| ▸ | S31 | — | 0.007 | 6.840 eV |
| ▸ | S32 | — | 0.002 | 6.887 eV |
| ▸ | S33 | — | 0.017 | 6.937 eV |
| ▸ | S34 | — | 0.040 | 7.003 eV |
| ▸ | S35 | — | 0.094 | 7.054 eV |
| ▸ | S36 | — | 0.015 | 7.096 eV |
| ▸ | S37 | — | 0.367 | 7.150 eV |
| ▸ | S38 | — | 0.059 | 7.240 eV |
| ▸ | S39 | — | 0.110 | 7.244 eV |
| ▸ | S40 | — | 0.077 | 7.299 eV |
| ▸ | S41 | — | 0.013 | 7.302 eV |
| ▸ | S42 | — | 0.036 | 7.315 eV |
| ▸ | S43 | — | 0.012 | 7.346 eV |
| ▸ | S44 | — | 0.081 | 7.363 eV |
| ▸ | S45 | — | 0.004 | 7.400 eV |
| ▸ | S46 | — | 0.014 | 7.425 eV |
| ▸ | S47 | — | 0.035 | 7.447 eV |
| ▸ | S48 | — | 0.008 | 7.472 eV |
| ▸ | S49 | — | 0.001 | 7.491 eV |
| ▸ | S50 | — | 0.079 | 7.554 eV |
| ▸ | S51 | — | 0.007 | 7.580 eV |
| ▸ | S52 | — | 0.010 | 7.594 eV |
| ▸ | S53 | — | 0.003 | 7.601 eV |
| ▸ | S54 | — | 0.005 | 7.626 eV |
| ▸ | S55 | — | 0.015 | 7.658 eV |
| ▸ | S56 | — | 0.056 | 7.715 eV |
| ▸ | S57 | — | 0.011 | 7.739 eV |
| ▸ | S58 | — | 0.003 | 7.764 eV |
| ▸ | S59 | — | 0.030 | 7.787 eV |
| ▸ | S60 | — | 0.064 | 7.809 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -34154.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:40:15
Added 2026-09-14 08:04:15
Legacy ID None
System
Full Name 1,4,14,24-Tetrazaheptacyclo[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 CID5330644
PubChem CID 5330644
Formula C23H16N4O2
Mass 380.4 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 |
|---|---|---|---|---|---|---|---|
| 1920 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix