TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.452 | 2.695 eV |
| ▸ | S2 | A" | 0.000 | 3.442 eV |
| ▸ | S3 | A" | 0.000 | 3.473 eV |
| ▸ | S4 | A' | 0.001 | 3.498 eV |
| ▸ | S5 | A' | 0.000 | 3.783 eV |
| ▸ | S6 | A' | 0.001 | 3.907 eV |
| ▸ | S7 | A' | 0.023 | 3.987 eV |
| ▸ | S8 | A' | 0.000 | 4.177 eV |
| ▸ | S9 | A' | 0.073 | 4.303 eV |
| ▸ | S10 | A' | 0.014 | 4.391 eV |
| ▸ | S11 | A' | 0.007 | 4.399 eV |
| ▸ | S12 | A' | 0.014 | 4.469 eV |
| ▸ | S13 | A' | 0.004 | 4.714 eV |
| ▸ | S14 | A' | 0.108 | 4.821 eV |
| ▸ | S15 | A' | 0.095 | 5.115 eV |
| ▸ | S16 | A' | 0.023 | 5.158 eV |
| ▸ | S17 | A' | 1.057 | 5.262 eV |
| ▸ | S18 | A" | 0.000 | 5.313 eV |
| ▸ | S19 | A" | 0.000 | 5.369 eV |
| ▸ | S20 | A' | 0.023 | 5.391 eV |
| ▸ | S21 | A' | 0.316 | 5.455 eV |
| ▸ | S22 | A' | 0.086 | 5.518 eV |
| ▸ | S23 | A' | 0.223 | 5.589 eV |
| ▸ | S24 | A" | 0.000 | 5.659 eV |
| ▸ | S25 | A' | 0.128 | 5.661 eV |
| ▸ | S26 | A' | 0.018 | 5.727 eV |
| ▸ | S27 | A' | 0.223 | 5.784 eV |
| ▸ | S28 | A' | 0.267 | 5.789 eV |
| ▸ | S29 | A' | 0.203 | 5.864 eV |
| ▸ | S30 | A" | 0.000 | 5.905 eV |
| ▸ | S31 | A' | 0.139 | 5.932 eV |
| ▸ | S32 | A' | 0.034 | 5.986 eV |
| ▸ | S33 | A" | 0.000 | 5.986 eV |
| ▸ | S34 | A" | 0.000 | 5.996 eV |
| ▸ | S35 | A' | 0.456 | 6.026 eV |
| ▸ | S36 | A" | 0.000 | 6.030 eV |
| ▸ | S37 | A" | 0.000 | 6.032 eV |
| ▸ | S38 | A' | 0.082 | 6.101 eV |
| ▸ | S39 | A' | 0.044 | 6.182 eV |
| ▸ | S40 | A' | 0.143 | 6.209 eV |
| ▸ | S41 | A" | 0.000 | 6.238 eV |
| ▸ | S42 | A' | 0.006 | 6.251 eV |
| ▸ | S43 | A' | 0.028 | 6.263 eV |
| ▸ | S44 | A" | 0.000 | 6.316 eV |
| ▸ | S45 | A' | 0.578 | 6.353 eV |
| ▸ | S46 | A' | 0.012 | 6.398 eV |
| ▸ | S47 | A" | 0.000 | 6.414 eV |
| ▸ | S48 | A' | 0.122 | 6.425 eV |
| ▸ | S49 | A" | 0.000 | 6.450 eV |
| ▸ | S50 | A' | 0.700 | 6.466 eV |
| ▸ | S51 | A' | 0.266 | 6.502 eV |
| ▸ | S52 | A" | 0.000 | 6.538 eV |
| ▸ | S53 | A' | 0.204 | 6.549 eV |
| ▸ | S54 | A' | 0.025 | 6.615 eV |
| ▸ | S55 | A" | 0.000 | 6.643 eV |
| ▸ | S56 | A' | 0.043 | 6.649 eV |
| ▸ | S57 | A" | 0.000 | 6.654 eV |
| ▸ | S58 | A' | 0.002 | 6.667 eV |
| ▸ | S59 | A' | 0.020 | 6.727 eV |
| ▸ | S60 | A" | 0.001 | 6.732 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -109633.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:30:05
Added 2026-09-15 10:47:43
Legacy ID None
System
Full Name 8-Bromononacyclo[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(11),7,9,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione
Short Name Vat Violet 9
PubChem CID 73990
Formula C34H15BrO2
Mass 535.4 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 |
|---|---|---|---|---|---|---|---|
| 2318 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix