TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.178 | 2.721 eV |
| ▸ | S2 | — | 0.001 | 3.249 eV |
| ▸ | S3 | — | 0.004 | 3.445 eV |
| ▸ | S4 | — | 0.001 | 3.450 eV |
| ▸ | S5 | — | 0.033 | 3.662 eV |
| ▸ | S6 | — | 0.041 | 3.757 eV |
| ▸ | S7 | — | 0.015 | 3.798 eV |
| ▸ | S8 | — | 0.003 | 4.223 eV |
| ▸ | S9 | — | 0.005 | 4.280 eV |
| ▸ | S10 | — | 0.018 | 4.342 eV |
| ▸ | S11 | — | 0.044 | 4.449 eV |
| ▸ | S12 | — | 0.002 | 4.532 eV |
| ▸ | S13 | — | 0.025 | 4.680 eV |
| ▸ | S14 | — | 0.095 | 4.812 eV |
| ▸ | S15 | — | 0.086 | 4.980 eV |
| ▸ | S16 | — | 0.194 | 5.049 eV |
| ▸ | S17 | — | 0.072 | 5.087 eV |
| ▸ | S18 | — | 0.041 | 5.143 eV |
| ▸ | S19 | — | 0.656 | 5.175 eV |
| ▸ | S20 | — | 0.044 | 5.217 eV |
| ▸ | S21 | — | 0.021 | 5.297 eV |
| ▸ | S22 | — | 0.171 | 5.309 eV |
| ▸ | S23 | — | 0.009 | 5.366 eV |
| ▸ | S24 | — | 0.017 | 5.409 eV |
| ▸ | S25 | — | 0.159 | 5.529 eV |
| ▸ | S26 | — | 0.013 | 5.548 eV |
| ▸ | S27 | — | 0.158 | 5.580 eV |
| ▸ | S28 | — | 0.232 | 5.608 eV |
| ▸ | S29 | — | 0.485 | 5.724 eV |
| ▸ | S30 | — | 0.043 | 5.762 eV |
| ▸ | S31 | — | 0.056 | 5.766 eV |
| ▸ | S32 | — | 0.019 | 5.810 eV |
| ▸ | S33 | — | 0.017 | 5.858 eV |
| ▸ | S34 | — | 0.084 | 5.913 eV |
| ▸ | S35 | — | 0.060 | 5.930 eV |
| ▸ | S36 | — | 0.856 | 5.961 eV |
| ▸ | S37 | — | 0.017 | 6.009 eV |
| ▸ | S38 | — | 0.005 | 6.039 eV |
| ▸ | S39 | — | 0.158 | 6.074 eV |
| ▸ | S40 | — | 0.009 | 6.090 eV |
| ▸ | S41 | — | 0.000 | 6.099 eV |
| ▸ | S42 | — | 0.000 | 6.110 eV |
| ▸ | S43 | — | 0.021 | 6.159 eV |
| ▸ | S44 | — | 0.019 | 6.189 eV |
| ▸ | S45 | — | 0.008 | 6.208 eV |
| ▸ | S46 | — | 0.069 | 6.232 eV |
| ▸ | S47 | — | 0.009 | 6.253 eV |
| ▸ | S48 | — | 0.109 | 6.265 eV |
| ▸ | S49 | — | 0.059 | 6.293 eV |
| ▸ | S50 | — | 0.220 | 6.333 eV |
| ▸ | S51 | — | 0.401 | 6.354 eV |
| ▸ | S52 | — | 0.001 | 6.377 eV |
| ▸ | S53 | — | 0.113 | 6.402 eV |
| ▸ | S54 | — | 0.143 | 6.442 eV |
| ▸ | S55 | — | 0.155 | 6.466 eV |
| ▸ | S56 | — | 0.121 | 6.493 eV |
| ▸ | S57 | — | 0.109 | 6.507 eV |
| ▸ | S58 | — | 0.022 | 6.514 eV |
| ▸ | S59 | — | 0.042 | 6.558 eV |
| ▸ | S60 | — | 0.071 | 6.576 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -77120.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:00:31
Added 2026-09-15 10:22:43
Legacy ID None
System
Full Name 14,15,30-Trichlorononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione
Short Name CID56841883
PubChem CID 56841883
Formula C34H13Cl3O2
Mass 559.8 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2292 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix