TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 1.457 | 2.624 eV |
| ▸ | S2 | B1 | 0.000 | 3.451 eV |
| ▸ | S3 | A2 | 0.000 | 3.451 eV |
| ▸ | S4 | B2 | 0.040 | 3.606 eV |
| ▸ | S5 | A1 | 0.000 | 3.723 eV |
| ▸ | S6 | B2 | 0.009 | 3.792 eV |
| ▸ | S7 | A1 | 0.014 | 3.941 eV |
| ▸ | S8 | B2 | 0.189 | 4.043 eV |
| ▸ | S9 | A1 | 0.038 | 4.085 eV |
| ▸ | S10 | B2 | 0.063 | 4.465 eV |
| ▸ | S11 | B2 | 0.003 | 4.530 eV |
| ▸ | S12 | A1 | 0.017 | 4.553 eV |
| ▸ | S13 | A1 | 0.002 | 4.700 eV |
| ▸ | S14 | B2 | 0.047 | 4.913 eV |
| ▸ | S15 | A1 | 0.030 | 4.914 eV |
| ▸ | S16 | B2 | 0.002 | 5.109 eV |
| ▸ | S17 | A1 | 0.045 | 5.139 eV |
| ▸ | S18 | B2 | 1.301 | 5.298 eV |
| ▸ | S19 | B1 | 0.000 | 5.347 eV |
| ▸ | S20 | A2 | 0.000 | 5.389 eV |
| ▸ | S21 | A1 | 0.382 | 5.444 eV |
| ▸ | S22 | B2 | 0.065 | 5.458 eV |
| ▸ | S23 | A1 | 0.013 | 5.553 eV |
| ▸ | S24 | B2 | 0.416 | 5.557 eV |
| ▸ | S25 | A1 | 0.025 | 5.646 eV |
| ▸ | S26 | A2 | 0.000 | 5.668 eV |
| ▸ | S27 | A1 | 0.087 | 5.725 eV |
| ▸ | S28 | B2 | 0.251 | 5.781 eV |
| ▸ | S29 | B1 | 0.000 | 5.788 eV |
| ▸ | S30 | A2 | 0.000 | 5.793 eV |
| ▸ | S31 | A2 | 0.000 | 5.846 eV |
| ▸ | S32 | B1 | 0.000 | 5.846 eV |
| ▸ | S33 | A1 | 0.089 | 5.887 eV |
| ▸ | S34 | B2 | 0.129 | 5.894 eV |
| ▸ | S35 | B2 | 0.000 | 5.918 eV |
| ▸ | S36 | B1 | 0.000 | 5.974 eV |
| ▸ | S37 | A1 | 0.017 | 5.981 eV |
| ▸ | S38 | A2 | 0.000 | 5.997 eV |
| ▸ | S39 | A1 | 0.020 | 6.005 eV |
| ▸ | S40 | B1 | 0.000 | 6.010 eV |
| ▸ | S41 | B2 | 0.864 | 6.073 eV |
| ▸ | S42 | A1 | 0.059 | 6.119 eV |
| ▸ | S43 | A1 | 0.000 | 6.142 eV |
| ▸ | S44 | B2 | 0.484 | 6.147 eV |
| ▸ | S45 | B2 | 0.017 | 6.222 eV |
| ▸ | S46 | B1 | 0.000 | 6.273 eV |
| ▸ | S47 | B2 | 0.671 | 6.288 eV |
| ▸ | S48 | A1 | 0.113 | 6.377 eV |
| ▸ | S49 | A2 | 0.000 | 6.441 eV |
| ▸ | S50 | B1 | 0.000 | 6.444 eV |
| ▸ | S51 | B2 | 0.172 | 6.464 eV |
| ▸ | S52 | B2 | 0.116 | 6.521 eV |
| ▸ | S53 | A1 | 0.016 | 6.531 eV |
| ▸ | S54 | A2 | 0.000 | 6.554 eV |
| ▸ | S55 | A1 | 0.210 | 6.570 eV |
| ▸ | S56 | B2 | 0.004 | 6.615 eV |
| ▸ | S57 | A2 | 0.000 | 6.626 eV |
| ▸ | S58 | A1 | 0.012 | 6.657 eV |
| ▸ | S59 | B1 | 0.001 | 6.663 eV |
| ▸ | S60 | A2 | 0.000 | 6.665 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -179667.28
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 04:48:48
Added 2026-09-15 10:14:01
Legacy ID None
System
Full Name 3,12-Dibromoanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
Short Name CID222032
PubChem CID 222032
Formula C34H14Br2O2
Mass 614.3 u
Point Group C2v
Orientation yz
Aliases
3,12-dibromo-5,10-dihydroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
9,24-dibromononacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22(27),23,25,28(32),29,33-hexadecaene-12,21-dione
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 |
|---|---|---|---|---|---|---|---|
| 2281 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix