TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.707 | 2.227 eV |
| ▸ | S2 | Bu | 0.807 | 2.289 eV |
| ▸ | S3 | Ag | 0.000 | 3.584 eV |
| ▸ | S4 | Bu | 0.145 | 3.587 eV |
| ▸ | S5 | Ag | 0.000 | 3.999 eV |
| ▸ | S6 | Bu | 0.074 | 4.017 eV |
| ▸ | S7 | Ag | 0.000 | 4.067 eV |
| ▸ | S8 | Ag | 0.000 | 4.117 eV |
| ▸ | S9 | Bg | 0.000 | 4.179 eV |
| ▸ | S10 | Bg | 0.000 | 4.211 eV |
| ▸ | S11 | Ag | 0.000 | 4.230 eV |
| ▸ | S12 | Bu | 0.331 | 4.256 eV |
| ▸ | S13 | Ag | 0.000 | 4.366 eV |
| ▸ | S14 | Bu | 0.188 | 4.366 eV |
| ▸ | S15 | Au | 0.000 | 4.369 eV |
| ▸ | S16 | Bu | 1.883 | 4.415 eV |
| ▸ | S17 | Ag | 0.000 | 4.422 eV |
| ▸ | S18 | Bu | 0.883 | 4.432 eV |
| ▸ | S19 | Ag | 0.000 | 4.513 eV |
| ▸ | S20 | Au | 0.006 | 4.519 eV |
| ▸ | S21 | Bu | 0.641 | 4.550 eV |
| ▸ | S22 | Bg | 0.000 | 4.558 eV |
| ▸ | S23 | Bu | 0.639 | 4.608 eV |
| ▸ | S24 | Au | 0.001 | 4.640 eV |
| ▸ | S25 | Ag | 0.000 | 4.649 eV |
| ▸ | S26 | Bu | 0.523 | 4.669 eV |
| ▸ | S27 | Au | 0.000 | 4.689 eV |
| ▸ | S28 | Ag | 0.000 | 4.720 eV |
| ▸ | S29 | Bg | 0.000 | 4.812 eV |
| ▸ | S30 | Bu | 0.408 | 4.827 eV |
| ▸ | S31 | Ag | 0.000 | 4.906 eV |
| ▸ | S32 | Au | 0.000 | 5.134 eV |
| ▸ | S33 | Bu | 0.430 | 5.183 eV |
| ▸ | S34 | Bu | 0.395 | 5.228 eV |
| ▸ | S35 | Au | 0.000 | 5.253 eV |
| ▸ | S36 | Bg | 0.000 | 5.383 eV |
| ▸ | S37 | Bg | 0.000 | 5.401 eV |
| ▸ | S38 | Ag | 0.000 | 5.493 eV |
| ▸ | S39 | Bu | 0.046 | 5.582 eV |
| ▸ | S40 | Ag | 0.000 | 5.590 eV |
| ▸ | S41 | Bu | 0.010 | 5.648 eV |
| ▸ | S42 | Ag | 0.000 | 5.893 eV |
| ▸ | S43 | Ag | 0.000 | 6.024 eV |
| ▸ | S44 | Bu | 0.198 | 6.048 eV |
| ▸ | S45 | Ag | 0.000 | 6.140 eV |
| ▸ | S46 | Ag | 0.000 | 6.225 eV |
| ▸ | S47 | Bu | 0.316 | 6.226 eV |
| ▸ | S48 | Au | 0.000 | 6.230 eV |
| ▸ | S49 | Bu | 0.300 | 6.242 eV |
| ▸ | S50 | Bg | 0.000 | 6.253 eV |
| ▸ | S51 | Au | 0.000 | 6.253 eV |
| ▸ | S52 | Ag | 0.000 | 6.331 eV |
| ▸ | S53 | Au | 0.000 | 6.371 eV |
| ▸ | S54 | Ag | 0.000 | 6.377 eV |
| ▸ | S55 | Bg | 0.000 | 6.386 eV |
| ▸ | S56 | Bu | 0.015 | 6.407 eV |
| ▸ | S57 | Bu | 0.022 | 6.413 eV |
| ▸ | S58 | Bg | 0.000 | 6.421 eV |
| ▸ | S59 | Ag | 0.000 | 6.424 eV |
| ▸ | S60 | Ag | 0.000 | 6.452 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -95411.63
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 09:37:49
Added 2026-09-15 08:10:27
Legacy ID None
System
Full Name 6,15,24,33-Tetrachloro-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 CID135447535
PubChem CID 135447535
Formula C32H14Cl4N8
Mass 652.3 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 |
|---|---|---|---|---|---|---|---|
| 2149 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix