TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.647 | 2.250 eV |
| ▸ | S2 | A' | 0.742 | 2.313 eV |
| ▸ | S3 | A' | 0.075 | 3.647 eV |
| ▸ | S4 | A' | 0.075 | 3.684 eV |
| ▸ | S5 | A' | 0.001 | 4.049 eV |
| ▸ | S6 | A' | 0.075 | 4.113 eV |
| ▸ | S7 | A' | 0.038 | 4.147 eV |
| ▸ | S8 | A" | 0.000 | 4.189 eV |
| ▸ | S9 | A" | 0.000 | 4.217 eV |
| ▸ | S10 | A' | 0.012 | 4.233 eV |
| ▸ | S11 | A' | 0.047 | 4.348 eV |
| ▸ | S12 | A' | 0.015 | 4.362 eV |
| ▸ | S13 | A" | 0.000 | 4.380 eV |
| ▸ | S14 | A' | 0.108 | 4.426 eV |
| ▸ | S15 | A' | 0.045 | 4.462 eV |
| ▸ | S16 | A' | 1.244 | 4.492 eV |
| ▸ | S17 | A" | 0.005 | 4.515 eV |
| ▸ | S18 | A' | 0.830 | 4.518 eV |
| ▸ | S19 | A' | 0.039 | 4.557 eV |
| ▸ | S20 | A' | 0.141 | 4.569 eV |
| ▸ | S21 | A" | 0.001 | 4.580 eV |
| ▸ | S22 | A' | 1.156 | 4.616 eV |
| ▸ | S23 | A' | 0.051 | 4.656 eV |
| ▸ | S24 | A" | 0.001 | 4.656 eV |
| ▸ | S25 | A" | 0.000 | 4.701 eV |
| ▸ | S26 | A' | 0.490 | 4.705 eV |
| ▸ | S27 | A' | 0.721 | 4.749 eV |
| ▸ | S28 | A' | 0.029 | 4.819 eV |
| ▸ | S29 | A" | 0.000 | 4.826 eV |
| ▸ | S30 | A' | 0.020 | 4.913 eV |
| ▸ | S31 | A' | 0.095 | 4.944 eV |
| ▸ | S32 | A" | 0.000 | 5.150 eV |
| ▸ | S33 | A" | 0.000 | 5.266 eV |
| ▸ | S34 | A' | 0.318 | 5.273 eV |
| ▸ | S35 | A' | 0.362 | 5.282 eV |
| ▸ | S36 | A" | 0.000 | 5.401 eV |
| ▸ | S37 | A" | 0.000 | 5.424 eV |
| ▸ | S38 | A' | 0.019 | 5.656 eV |
| ▸ | S39 | A' | 0.034 | 5.705 eV |
| ▸ | S40 | A' | 0.018 | 5.750 eV |
| ▸ | S41 | A' | 0.003 | 5.807 eV |
| ▸ | S42 | A' | 0.000 | 6.037 eV |
| ▸ | S43 | A' | 0.001 | 6.130 eV |
| ▸ | S44 | A' | 0.119 | 6.227 eV |
| ▸ | S45 | A" | 0.000 | 6.235 eV |
| ▸ | S46 | A' | 0.001 | 6.264 eV |
| ▸ | S47 | A' | 0.002 | 6.326 eV |
| ▸ | S48 | A' | 0.252 | 6.388 eV |
| ▸ | S49 | A' | 0.197 | 6.405 eV |
| ▸ | S50 | A' | 0.104 | 6.445 eV |
| ▸ | S51 | A" | 0.000 | 6.499 eV |
| ▸ | S52 | A' | 0.012 | 6.565 eV |
| ▸ | S53 | A' | 0.159 | 6.584 eV |
| ▸ | S54 | A' | 0.012 | 6.608 eV |
| ▸ | S55 | A" | 0.000 | 6.610 eV |
| ▸ | S56 | A' | 0.019 | 6.636 eV |
| ▸ | S57 | A' | 0.009 | 6.673 eV |
| ▸ | S58 | A" | 0.000 | 6.695 eV |
| ▸ | S59 | A' | 0.095 | 6.708 eV |
| ▸ | S60 | A" | 0.000 | 6.734 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50785.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:32:00
Added 2026-09-15 08:16:07
Legacy ID None
System
Full Name 6,15-Difluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
Short Name CID135788326
PubChem CID 135788326
Formula C32H16F2N8
Mass 550.5 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2155 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix