TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.206 eV |
| ▸ | S2 | A' | 1.113 | 3.274 eV |
| ▸ | S3 | A" | 0.000 | 3.499 eV |
| ▸ | S4 | A' | 0.001 | 3.513 eV |
| ▸ | S5 | A' | 0.117 | 3.543 eV |
| ▸ | S6 | A' | 0.007 | 4.216 eV |
| ▸ | S7 | A' | 0.005 | 4.350 eV |
| ▸ | S8 | A' | 0.037 | 4.437 eV |
| ▸ | S9 | A' | 0.035 | 4.515 eV |
| ▸ | S10 | A' | 0.016 | 4.703 eV |
| ▸ | S11 | A' | 0.005 | 4.837 eV |
| ▸ | S12 | A' | 0.032 | 4.886 eV |
| ▸ | S13 | A" | 0.000 | 4.937 eV |
| ▸ | S14 | A" | 0.000 | 4.989 eV |
| ▸ | S15 | A' | 0.155 | 5.003 eV |
| ▸ | S16 | A' | 1.023 | 5.127 eV |
| ▸ | S17 | A' | 0.070 | 5.217 eV |
| ▸ | S18 | A' | 0.069 | 5.297 eV |
| ▸ | S19 | A" | 0.000 | 5.363 eV |
| ▸ | S20 | A' | 0.148 | 5.370 eV |
| ▸ | S21 | A" | 0.000 | 5.409 eV |
| ▸ | S22 | A' | 0.462 | 5.445 eV |
| ▸ | S23 | A" | 0.000 | 5.507 eV |
| ▸ | S24 | A' | 0.675 | 5.525 eV |
| ▸ | S25 | A' | 0.025 | 5.558 eV |
| ▸ | S26 | A' | 0.231 | 5.635 eV |
| ▸ | S27 | A' | 0.145 | 5.651 eV |
| ▸ | S28 | A' | 0.027 | 5.713 eV |
| ▸ | S29 | A' | 0.080 | 5.770 eV |
| ▸ | S30 | A' | 0.076 | 5.806 eV |
| ▸ | S31 | A' | 0.164 | 5.852 eV |
| ▸ | S32 | A" | 0.000 | 5.858 eV |
| ▸ | S33 | A" | 0.000 | 5.953 eV |
| ▸ | S34 | A" | 0.000 | 6.008 eV |
| ▸ | S35 | A' | 0.153 | 6.009 eV |
| ▸ | S36 | A" | 0.000 | 6.012 eV |
| ▸ | S37 | A" | 0.000 | 6.105 eV |
| ▸ | S38 | A' | 0.058 | 6.125 eV |
| ▸ | S39 | A" | 0.000 | 6.174 eV |
| ▸ | S40 | A' | 0.184 | 6.181 eV |
| ▸ | S41 | A' | 0.116 | 6.221 eV |
| ▸ | S42 | A" | 0.000 | 6.288 eV |
| ▸ | S43 | A' | 0.070 | 6.296 eV |
| ▸ | S44 | A' | 0.024 | 6.319 eV |
| ▸ | S45 | A" | 0.000 | 6.322 eV |
| ▸ | S46 | A' | 0.098 | 6.375 eV |
| ▸ | S47 | A' | 0.277 | 6.423 eV |
| ▸ | S48 | A" | 0.000 | 6.464 eV |
| ▸ | S49 | A' | 0.046 | 6.467 eV |
| ▸ | S50 | A' | 0.403 | 6.529 eV |
| ▸ | S51 | A' | 0.313 | 6.568 eV |
| ▸ | S52 | A' | 0.063 | 6.600 eV |
| ▸ | S53 | A' | 0.048 | 6.622 eV |
| ▸ | S54 | A" | 0.000 | 6.638 eV |
| ▸ | S55 | A' | 0.016 | 6.644 eV |
| ▸ | S56 | A" | 0.000 | 6.648 eV |
| ▸ | S57 | A" | 0.000 | 6.667 eV |
| ▸ | S58 | A' | 0.039 | 6.680 eV |
| ▸ | S59 | A' | 0.030 | 6.751 eV |
| ▸ | S60 | A" | 0.000 | 6.788 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -175486.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:33:11
Added 2026-09-15 11:31:51
Legacy ID None
System
Full Name 1,2-Dibromopyranthrene-8,16-dione
Short Name dibromopyranthrene-8,16-dione
PubChem CID 3034675
Formula C30H12Br2O2
Mass 564.2 u
Point Group Cs
Orientation yx
Aliases Vat Orange 2
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 |
|---|---|---|---|---|---|---|---|
| 2363 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix