TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.653 | 2.243 eV |
| ▸ | S2 | A' | 0.744 | 2.314 eV |
| ▸ | S3 | A' | 0.124 | 3.694 eV |
| ▸ | S4 | A' | 0.050 | 3.703 eV |
| ▸ | S5 | A' | 0.003 | 4.047 eV |
| ▸ | S6 | A' | 0.028 | 4.119 eV |
| ▸ | S7 | A' | 0.140 | 4.144 eV |
| ▸ | S8 | A" | 0.000 | 4.185 eV |
| ▸ | S9 | A" | 0.000 | 4.215 eV |
| ▸ | S10 | A' | 0.010 | 4.249 eV |
| ▸ | S11 | A' | 0.011 | 4.353 eV |
| ▸ | S12 | A' | 0.035 | 4.358 eV |
| ▸ | S13 | A" | 0.000 | 4.374 eV |
| ▸ | S14 | A' | 0.033 | 4.409 eV |
| ▸ | S15 | A' | 0.032 | 4.481 eV |
| ▸ | S16 | A' | 0.784 | 4.508 eV |
| ▸ | S17 | A" | 0.005 | 4.510 eV |
| ▸ | S18 | A' | 1.298 | 4.523 eV |
| ▸ | S19 | A" | 0.001 | 4.573 eV |
| ▸ | S20 | A' | 0.249 | 4.577 eV |
| ▸ | S21 | A' | 0.110 | 4.591 eV |
| ▸ | S22 | A' | 0.571 | 4.609 eV |
| ▸ | S23 | A' | 0.441 | 4.634 eV |
| ▸ | S24 | A" | 0.001 | 4.651 eV |
| ▸ | S25 | A' | 0.102 | 4.681 eV |
| ▸ | S26 | A" | 0.000 | 4.691 eV |
| ▸ | S27 | A' | 1.127 | 4.752 eV |
| ▸ | S28 | A" | 0.000 | 4.811 eV |
| ▸ | S29 | A' | 0.062 | 4.821 eV |
| ▸ | S30 | A' | 0.069 | 4.905 eV |
| ▸ | S31 | A' | 0.056 | 4.929 eV |
| ▸ | S32 | A" | 0.000 | 5.152 eV |
| ▸ | S33 | A' | 0.297 | 5.253 eV |
| ▸ | S34 | A" | 0.000 | 5.258 eV |
| ▸ | S35 | A' | 0.349 | 5.308 eV |
| ▸ | S36 | A" | 0.000 | 5.389 eV |
| ▸ | S37 | A" | 0.000 | 5.422 eV |
| ▸ | S38 | A' | 0.002 | 5.673 eV |
| ▸ | S39 | A' | 0.032 | 5.709 eV |
| ▸ | S40 | A' | 0.010 | 5.751 eV |
| ▸ | S41 | A' | 0.002 | 5.799 eV |
| ▸ | S42 | A' | 0.000 | 6.048 eV |
| ▸ | S43 | A' | 0.001 | 6.132 eV |
| ▸ | S44 | A" | 0.000 | 6.228 eV |
| ▸ | S45 | A' | 0.112 | 6.241 eV |
| ▸ | S46 | A' | 0.003 | 6.261 eV |
| ▸ | S47 | A' | 0.010 | 6.338 eV |
| ▸ | S48 | A' | 0.244 | 6.369 eV |
| ▸ | S49 | A' | 0.168 | 6.405 eV |
| ▸ | S50 | A' | 0.122 | 6.430 eV |
| ▸ | S51 | A" | 0.000 | 6.508 eV |
| ▸ | S52 | A" | 0.000 | 6.523 eV |
| ▸ | S53 | A' | 0.003 | 6.573 eV |
| ▸ | S54 | A' | 0.201 | 6.586 eV |
| ▸ | S55 | A" | 0.000 | 6.594 eV |
| ▸ | S56 | A' | 0.014 | 6.609 eV |
| ▸ | S57 | A' | 0.003 | 6.628 eV |
| ▸ | S58 | A' | 0.001 | 6.683 eV |
| ▸ | S59 | A' | 0.132 | 6.705 eV |
| ▸ | S60 | A" | 0.000 | 6.712 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -48083.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:51:47
Added 2026-09-15 08:16:58
Legacy ID None
System
Full Name 6-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 CID135788327
PubChem CID 135788327
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 |
|---|---|---|---|---|---|---|---|
| 2156 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix