TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.680 | 2.215 eV |
| ▸ | S2 | Bu | 0.783 | 2.273 eV |
| ▸ | S3 | Bu | 0.252 | 3.757 eV |
| ▸ | S4 | Ag | 0.000 | 3.762 eV |
| ▸ | S5 | Ag | 0.000 | 3.985 eV |
| ▸ | S6 | Bg | 0.000 | 4.058 eV |
| ▸ | S7 | Bg | 0.000 | 4.102 eV |
| ▸ | S8 | Bu | 0.489 | 4.140 eV |
| ▸ | S9 | Ag | 0.000 | 4.158 eV |
| ▸ | S10 | Ag | 0.000 | 4.263 eV |
| ▸ | S11 | Ag | 0.000 | 4.311 eV |
| ▸ | S12 | Au | 0.000 | 4.333 eV |
| ▸ | S13 | Ag | 0.000 | 4.351 eV |
| ▸ | S14 | Bu | 0.336 | 4.361 eV |
| ▸ | S15 | Bu | 0.371 | 4.395 eV |
| ▸ | S16 | Ag | 0.000 | 4.448 eV |
| ▸ | S17 | Au | 0.006 | 4.458 eV |
| ▸ | S18 | Ag | 0.000 | 4.485 eV |
| ▸ | S19 | Bu | 0.076 | 4.503 eV |
| ▸ | S20 | Au | 0.000 | 4.531 eV |
| ▸ | S21 | Bu | 1.256 | 4.540 eV |
| ▸ | S22 | Au | 0.000 | 4.592 eV |
| ▸ | S23 | Bg | 0.000 | 4.601 eV |
| ▸ | S24 | Ag | 0.000 | 4.625 eV |
| ▸ | S25 | Bu | 0.185 | 4.640 eV |
| ▸ | S26 | Bu | 1.139 | 4.687 eV |
| ▸ | S27 | Bu | 0.270 | 4.779 eV |
| ▸ | S28 | Ag | 0.000 | 4.801 eV |
| ▸ | S29 | Bg | 0.000 | 4.860 eV |
| ▸ | S30 | Bu | 0.429 | 4.890 eV |
| ▸ | S31 | Ag | 0.000 | 4.932 eV |
| ▸ | S32 | Bu | 0.704 | 5.069 eV |
| ▸ | S33 | Au | 0.000 | 5.090 eV |
| ▸ | S34 | Bu | 0.280 | 5.138 eV |
| ▸ | S35 | Au | 0.000 | 5.242 eV |
| ▸ | S36 | Bg | 0.000 | 5.286 eV |
| ▸ | S37 | Bg | 0.000 | 5.301 eV |
| ▸ | S38 | Ag | 0.000 | 5.650 eV |
| ▸ | S39 | Bu | 0.052 | 5.708 eV |
| ▸ | S40 | Bu | 0.005 | 5.776 eV |
| ▸ | S41 | Ag | 0.000 | 5.950 eV |
| ▸ | S42 | Ag | 0.000 | 5.995 eV |
| ▸ | S43 | Ag | 0.000 | 6.103 eV |
| ▸ | S44 | Ag | 0.000 | 6.213 eV |
| ▸ | S45 | Au | 0.000 | 6.264 eV |
| ▸ | S46 | Bu | 0.060 | 6.269 eV |
| ▸ | S47 | Bu | 0.047 | 6.292 eV |
| ▸ | S48 | Bu | 0.141 | 6.366 eV |
| ▸ | S49 | Ag | 0.000 | 6.382 eV |
| ▸ | S50 | Ag | 0.000 | 6.442 eV |
| ▸ | S51 | Ag | 0.000 | 6.533 eV |
| ▸ | S52 | Bu | 0.231 | 6.577 eV |
| ▸ | S53 | Ag | 0.000 | 6.604 eV |
| ▸ | S54 | Ag | 0.000 | 6.615 eV |
| ▸ | S55 | Ag | 0.000 | 6.627 eV |
| ▸ | S56 | Bg | 0.000 | 6.640 eV |
| ▸ | S57 | Ag | 0.000 | 6.716 eV |
| ▸ | S58 | Bu | 0.726 | 6.717 eV |
| ▸ | S59 | Au | 0.002 | 6.719 eV |
| ▸ | S60 | Au | 0.000 | 6.830 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -56186.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:40:16
Added 2026-09-15 08:20:52
Legacy ID None
System
Full Name 5,14,23,32-Tetrafluoro-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(27),23,25,28,30(37),31(36),32,34-nonadecaene
Short Name CID136423912
PubChem CID 136423912
Formula C32H14F4N8
Mass 586.5 u
Point Group C2h
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2160 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix