TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.654 | 2.236 eV |
| ▸ | S2 | Bu | 0.735 | 2.321 eV |
| ▸ | S3 | Bu | 0.167 | 3.687 eV |
| ▸ | S4 | Ag | 0.000 | 3.690 eV |
| ▸ | S5 | Ag | 0.000 | 4.022 eV |
| ▸ | S6 | Bu | 0.170 | 4.114 eV |
| ▸ | S7 | Ag | 0.000 | 4.124 eV |
| ▸ | S8 | Bg | 0.000 | 4.181 eV |
| ▸ | S9 | Bg | 0.000 | 4.232 eV |
| ▸ | S10 | Ag | 0.000 | 4.246 eV |
| ▸ | S11 | Bu | 0.007 | 4.308 eV |
| ▸ | S12 | Ag | 0.000 | 4.321 eV |
| ▸ | S13 | Au | 0.000 | 4.377 eV |
| ▸ | S14 | Ag | 0.000 | 4.397 eV |
| ▸ | S15 | Bu | 0.041 | 4.413 eV |
| ▸ | S16 | Bu | 0.879 | 4.490 eV |
| ▸ | S17 | Au | 0.005 | 4.518 eV |
| ▸ | S18 | Bu | 2.023 | 4.536 eV |
| ▸ | S19 | Ag | 0.000 | 4.538 eV |
| ▸ | S20 | Bg | 0.000 | 4.565 eV |
| ▸ | S21 | Ag | 0.000 | 4.599 eV |
| ▸ | S22 | Ag | 0.000 | 4.619 eV |
| ▸ | S23 | Au | 0.001 | 4.648 eV |
| ▸ | S24 | Bu | 0.703 | 4.652 eV |
| ▸ | S25 | Au | 0.000 | 4.697 eV |
| ▸ | S26 | Bu | 0.143 | 4.699 eV |
| ▸ | S27 | Bu | 0.941 | 4.766 eV |
| ▸ | S28 | Bg | 0.000 | 4.801 eV |
| ▸ | S29 | Bu | 0.300 | 4.834 eV |
| ▸ | S30 | Ag | 0.000 | 4.847 eV |
| ▸ | S31 | Ag | 0.000 | 4.995 eV |
| ▸ | S32 | Au | 0.000 | 5.157 eV |
| ▸ | S33 | Bu | 0.314 | 5.243 eV |
| ▸ | S34 | Au | 0.000 | 5.258 eV |
| ▸ | S35 | Bu | 0.326 | 5.351 eV |
| ▸ | S36 | Bg | 0.000 | 5.380 eV |
| ▸ | S37 | Bg | 0.000 | 5.433 eV |
| ▸ | S38 | Ag | 0.000 | 5.686 eV |
| ▸ | S39 | Bu | 0.029 | 5.707 eV |
| ▸ | S40 | Ag | 0.000 | 5.731 eV |
| ▸ | S41 | Bu | 0.019 | 5.798 eV |
| ▸ | S42 | Ag | 0.000 | 6.045 eV |
| ▸ | S43 | Ag | 0.000 | 6.132 eV |
| ▸ | S44 | Bu | 0.111 | 6.231 eV |
| ▸ | S45 | Au | 0.000 | 6.234 eV |
| ▸ | S46 | Ag | 0.000 | 6.264 eV |
| ▸ | S47 | Ag | 0.000 | 6.323 eV |
| ▸ | S48 | Bu | 0.224 | 6.371 eV |
| ▸ | S49 | Ag | 0.000 | 6.413 eV |
| ▸ | S50 | Bu | 0.354 | 6.413 eV |
| ▸ | S51 | Au | 0.000 | 6.502 eV |
| ▸ | S52 | Bg | 0.000 | 6.518 eV |
| ▸ | S53 | Ag | 0.000 | 6.571 eV |
| ▸ | S54 | Bu | 0.175 | 6.589 eV |
| ▸ | S55 | Ag | 0.000 | 6.602 eV |
| ▸ | S56 | Bg | 0.000 | 6.606 eV |
| ▸ | S57 | Ag | 0.000 | 6.622 eV |
| ▸ | S58 | Bu | 0.075 | 6.681 eV |
| ▸ | S59 | Ag | 0.000 | 6.688 eV |
| ▸ | S60 | Ag | 0.000 | 6.731 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50785.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:03:24
Added 2026-09-15 08:15:15
Legacy ID None
System
Full Name 6,24-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-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene
Short Name CID135788325
PubChem CID 135788325
Formula C32H16F2N8
Mass 550.5 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2154 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix