TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.207 eV |
| ▸ | S2 | A' | 1.095 | 3.265 eV |
| ▸ | S3 | A" | 0.000 | 3.491 eV |
| ▸ | S4 | A' | 0.022 | 3.529 eV |
| ▸ | S5 | A' | 0.113 | 3.552 eV |
| ▸ | S6 | A' | 0.013 | 4.179 eV |
| ▸ | S7 | A' | 0.005 | 4.326 eV |
| ▸ | S8 | A' | 0.029 | 4.398 eV |
| ▸ | S9 | A' | 0.036 | 4.486 eV |
| ▸ | S10 | A' | 0.012 | 4.676 eV |
| ▸ | S11 | A" | 0.000 | 4.786 eV |
| ▸ | S12 | A' | 0.083 | 4.812 eV |
| ▸ | S13 | A" | 0.000 | 4.857 eV |
| ▸ | S14 | A' | 0.034 | 4.881 eV |
| ▸ | S15 | A' | 0.356 | 4.964 eV |
| ▸ | S16 | A" | 0.000 | 5.053 eV |
| ▸ | S17 | A' | 0.903 | 5.109 eV |
| ▸ | S18 | A' | 0.119 | 5.160 eV |
| ▸ | S19 | A' | 0.071 | 5.269 eV |
| ▸ | S20 | A' | 0.009 | 5.294 eV |
| ▸ | S21 | A" | 0.000 | 5.358 eV |
| ▸ | S22 | A' | 0.360 | 5.360 eV |
| ▸ | S23 | A' | 0.078 | 5.411 eV |
| ▸ | S24 | A' | 0.504 | 5.464 eV |
| ▸ | S25 | A" | 0.000 | 5.480 eV |
| ▸ | S26 | A" | 0.000 | 5.493 eV |
| ▸ | S27 | A' | 0.090 | 5.513 eV |
| ▸ | S28 | A' | 0.277 | 5.536 eV |
| ▸ | S29 | A" | 0.000 | 5.656 eV |
| ▸ | S30 | A' | 0.194 | 5.661 eV |
| ▸ | S31 | A' | 0.167 | 5.709 eV |
| ▸ | S32 | A' | 0.059 | 5.786 eV |
| ▸ | S33 | A' | 0.058 | 5.818 eV |
| ▸ | S34 | A" | 0.000 | 5.867 eV |
| ▸ | S35 | A" | 0.000 | 5.926 eV |
| ▸ | S36 | A' | 0.277 | 5.936 eV |
| ▸ | S37 | A" | 0.000 | 5.981 eV |
| ▸ | S38 | A' | 0.059 | 5.994 eV |
| ▸ | S39 | A" | 0.000 | 6.031 eV |
| ▸ | S40 | A' | 0.002 | 6.095 eV |
| ▸ | S41 | A' | 0.060 | 6.124 eV |
| ▸ | S42 | A' | 0.112 | 6.156 eV |
| ▸ | S43 | A" | 0.000 | 6.162 eV |
| ▸ | S44 | A" | 0.000 | 6.169 eV |
| ▸ | S45 | A' | 0.056 | 6.226 eV |
| ▸ | S46 | A" | 0.000 | 6.271 eV |
| ▸ | S47 | A' | 0.252 | 6.285 eV |
| ▸ | S48 | A' | 0.175 | 6.310 eV |
| ▸ | S49 | A' | 0.096 | 6.331 eV |
| ▸ | S50 | A" | 0.000 | 6.347 eV |
| ▸ | S51 | A" | 0.000 | 6.366 eV |
| ▸ | S52 | A" | 0.000 | 6.400 eV |
| ▸ | S53 | A' | 0.130 | 6.400 eV |
| ▸ | S54 | A' | 0.267 | 6.514 eV |
| ▸ | S55 | A" | 0.000 | 6.515 eV |
| ▸ | S56 | A' | 0.105 | 6.543 eV |
| ▸ | S57 | A' | 0.422 | 6.566 eV |
| ▸ | S58 | A' | 0.070 | 6.576 eV |
| ▸ | S59 | A' | 0.034 | 6.628 eV |
| ▸ | S60 | A" | 0.000 | 6.648 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -245520.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:23:48
Added 2026-09-15 07:24:01
Legacy ID None
System
Full Name 1,2,3-Tribromopyranthrene-8,16-dione
Short Name 1,2,3-tribromopyranthrene-8,16-dione
PubChem CID 160572
Formula C30H11Br3O2
Mass 643.1 u
Point Group Cs
Orientation xy
Aliases
8,16-Pyranthrenedione, tribromo-
C.I.Vat Orange 4
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 |
|---|---|---|---|---|---|---|---|
| 2097 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix