TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.931 | 3.136 eV |
| ▸ | S2 | A" | 0.000 | 3.174 eV |
| ▸ | S3 | A' | 0.006 | 3.442 eV |
| ▸ | S4 | A" | 0.000 | 3.480 eV |
| ▸ | S5 | A' | 0.219 | 3.508 eV |
| ▸ | S6 | A' | 0.044 | 4.129 eV |
| ▸ | S7 | A' | 0.023 | 4.266 eV |
| ▸ | S8 | A' | 0.079 | 4.331 eV |
| ▸ | S9 | A' | 0.028 | 4.422 eV |
| ▸ | S10 | A' | 0.017 | 4.550 eV |
| ▸ | S11 | A' | 0.026 | 4.630 eV |
| ▸ | S12 | A' | 0.097 | 4.790 eV |
| ▸ | S13 | A" | 0.000 | 4.862 eV |
| ▸ | S14 | A' | 0.193 | 4.928 eV |
| ▸ | S15 | A" | 0.000 | 4.948 eV |
| ▸ | S16 | A' | 1.045 | 5.094 eV |
| ▸ | S17 | A' | 0.006 | 5.132 eV |
| ▸ | S18 | A' | 0.007 | 5.209 eV |
| ▸ | S19 | A' | 0.503 | 5.341 eV |
| ▸ | S20 | A" | 0.000 | 5.382 eV |
| ▸ | S21 | A" | 0.000 | 5.387 eV |
| ▸ | S22 | A' | 0.394 | 5.404 eV |
| ▸ | S23 | A" | 0.000 | 5.461 eV |
| ▸ | S24 | A' | 0.297 | 5.472 eV |
| ▸ | S25 | A' | 0.061 | 5.540 eV |
| ▸ | S26 | A' | 0.404 | 5.591 eV |
| ▸ | S27 | A' | 0.032 | 5.639 eV |
| ▸ | S28 | A' | 0.007 | 5.669 eV |
| ▸ | S29 | A' | 0.050 | 5.676 eV |
| ▸ | S30 | A' | 0.175 | 5.750 eV |
| ▸ | S31 | A' | 0.006 | 5.780 eV |
| ▸ | S32 | A" | 0.000 | 5.823 eV |
| ▸ | S33 | A" | 0.000 | 5.871 eV |
| ▸ | S34 | A' | 0.153 | 5.905 eV |
| ▸ | S35 | A" | 0.000 | 5.946 eV |
| ▸ | S36 | A" | 0.000 | 5.980 eV |
| ▸ | S37 | A' | 0.012 | 6.048 eV |
| ▸ | S38 | A" | 0.000 | 6.049 eV |
| ▸ | S39 | A' | 0.085 | 6.059 eV |
| ▸ | S40 | A" | 0.000 | 6.079 eV |
| ▸ | S41 | A' | 0.193 | 6.102 eV |
| ▸ | S42 | A" | 0.000 | 6.125 eV |
| ▸ | S43 | A' | 0.011 | 6.151 eV |
| ▸ | S44 | A" | 0.000 | 6.196 eV |
| ▸ | S45 | A" | 0.000 | 6.235 eV |
| ▸ | S46 | A' | 0.035 | 6.242 eV |
| ▸ | S47 | A' | 0.078 | 6.267 eV |
| ▸ | S48 | A' | 0.097 | 6.308 eV |
| ▸ | S49 | A' | 0.392 | 6.345 eV |
| ▸ | S50 | A" | 0.000 | 6.382 eV |
| ▸ | S51 | A' | 0.328 | 6.383 eV |
| ▸ | S52 | A" | 0.000 | 6.447 eV |
| ▸ | S53 | A' | 0.021 | 6.451 eV |
| ▸ | S54 | A' | 0.075 | 6.462 eV |
| ▸ | S55 | A' | 0.124 | 6.495 eV |
| ▸ | S56 | A' | 0.072 | 6.540 eV |
| ▸ | S57 | A' | 0.089 | 6.546 eV |
| ▸ | S58 | A" | 0.000 | 6.549 eV |
| ▸ | S59 | A" | 0.000 | 6.575 eV |
| ▸ | S60 | A' | 0.006 | 6.584 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -200501.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 05:59:37
Added 2026-09-15 09:55:59
Legacy ID None
System
Full Name 1,2-Dibromo-6,14-dichloropyranthrene-8,16-dione
Short Name CID163014
PubChem CID 163014
Formula C30H10Br2Cl2O2
Mass 633.1 u
Point Group Cs
Orientation xy
Aliases 8,16-Pyranthrenedione, dibromo-6,14-dichloro-
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 |
|---|---|---|---|---|---|---|---|
| 2264 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix