TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.685 | 2.230 eV |
| ▸ | S2 | A' | 0.737 | 2.311 eV |
| ▸ | S3 | A' | 0.073 | 3.678 eV |
| ▸ | S4 | A' | 0.087 | 3.709 eV |
| ▸ | S5 | A' | 0.012 | 4.042 eV |
| ▸ | S6 | A' | 0.131 | 4.143 eV |
| ▸ | S7 | A" | 0.000 | 4.150 eV |
| ▸ | S8 | A" | 0.000 | 4.163 eV |
| ▸ | S9 | A' | 0.002 | 4.183 eV |
| ▸ | S10 | A' | 0.011 | 4.224 eV |
| ▸ | S11 | A" | 0.000 | 4.367 eV |
| ▸ | S12 | A' | 0.085 | 4.389 eV |
| ▸ | S13 | A' | 0.019 | 4.405 eV |
| ▸ | S14 | A' | 0.091 | 4.451 eV |
| ▸ | S15 | A" | 0.005 | 4.466 eV |
| ▸ | S16 | A' | 0.599 | 4.470 eV |
| ▸ | S17 | A' | 0.696 | 4.488 eV |
| ▸ | S18 | A' | 0.009 | 4.521 eV |
| ▸ | S19 | A' | 0.833 | 4.554 eV |
| ▸ | S20 | A" | 0.000 | 4.574 eV |
| ▸ | S21 | A' | 0.022 | 4.581 eV |
| ▸ | S22 | A' | 0.887 | 4.615 eV |
| ▸ | S23 | A" | 0.001 | 4.636 eV |
| ▸ | S24 | A' | 0.062 | 4.637 eV |
| ▸ | S25 | A" | 0.000 | 4.654 eV |
| ▸ | S26 | A' | 0.999 | 4.681 eV |
| ▸ | S27 | A' | 0.019 | 4.685 eV |
| ▸ | S28 | A" | 0.000 | 4.805 eV |
| ▸ | S29 | A' | 0.296 | 4.809 eV |
| ▸ | S30 | A' | 0.235 | 4.901 eV |
| ▸ | S31 | A' | 0.040 | 4.964 eV |
| ▸ | S32 | A" | 0.000 | 5.136 eV |
| ▸ | S33 | A' | 0.411 | 5.204 eV |
| ▸ | S34 | A' | 0.281 | 5.227 eV |
| ▸ | S35 | A" | 0.000 | 5.229 eV |
| ▸ | S36 | A" | 0.000 | 5.358 eV |
| ▸ | S37 | A" | 0.000 | 5.404 eV |
| ▸ | S38 | A' | 0.000 | 5.643 eV |
| ▸ | S39 | A' | 0.055 | 5.715 eV |
| ▸ | S40 | A' | 0.006 | 5.755 eV |
| ▸ | S41 | A' | 0.003 | 5.855 eV |
| ▸ | S42 | A' | 0.004 | 6.035 eV |
| ▸ | S43 | A' | 0.001 | 6.122 eV |
| ▸ | S44 | A' | 0.091 | 6.229 eV |
| ▸ | S45 | A" | 0.000 | 6.233 eV |
| ▸ | S46 | A' | 0.001 | 6.240 eV |
| ▸ | S47 | A' | 0.052 | 6.352 eV |
| ▸ | S48 | A' | 0.171 | 6.379 eV |
| ▸ | S49 | A' | 0.186 | 6.401 eV |
| ▸ | S50 | A' | 0.008 | 6.428 eV |
| ▸ | S51 | A" | 0.000 | 6.489 eV |
| ▸ | S52 | A" | 0.000 | 6.529 eV |
| ▸ | S53 | A' | 0.086 | 6.575 eV |
| ▸ | S54 | A" | 0.000 | 6.587 eV |
| ▸ | S55 | A' | 0.139 | 6.589 eV |
| ▸ | S56 | A' | 0.053 | 6.603 eV |
| ▸ | S57 | A' | 0.002 | 6.625 eV |
| ▸ | S58 | A' | 0.002 | 6.657 eV |
| ▸ | S59 | A" | 0.000 | 6.677 eV |
| ▸ | S60 | A" | 0.000 | 6.700 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48083.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:49:10
Added 2026-09-15 08:14:24
Legacy ID None
System
Full Name 5-Fluoro-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
Short Name CID135788322
PubChem CID 135788322
Formula C32H17FN8
Mass 532.5 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 |
|---|---|---|---|---|---|---|---|
| 2153 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix