TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 1.112 | 2.719 eV |
| ▸ | S2 | A | 0.000 | 3.455 eV |
| ▸ | S3 | B | 0.003 | 3.458 eV |
| ▸ | S4 | B | 0.011 | 3.656 eV |
| ▸ | S5 | A | 0.041 | 3.676 eV |
| ▸ | S6 | B | 0.039 | 3.798 eV |
| ▸ | S7 | A | 0.057 | 3.905 eV |
| ▸ | S8 | A | 0.004 | 3.976 eV |
| ▸ | S9 | B | 0.041 | 4.104 eV |
| ▸ | S10 | A | 0.059 | 4.473 eV |
| ▸ | S11 | B | 0.031 | 4.515 eV |
| ▸ | S12 | B | 0.015 | 4.631 eV |
| ▸ | S13 | A | 0.000 | 4.702 eV |
| ▸ | S14 | A | 0.041 | 4.766 eV |
| ▸ | S15 | B | 0.105 | 4.905 eV |
| ▸ | S16 | A | 0.004 | 4.963 eV |
| ▸ | S17 | B | 0.020 | 5.060 eV |
| ▸ | S18 | A | 0.187 | 5.139 eV |
| ▸ | S19 | B | 0.002 | 5.195 eV |
| ▸ | S20 | B | 0.001 | 5.240 eV |
| ▸ | S21 | A | 0.012 | 5.321 eV |
| ▸ | S22 | B | 0.597 | 5.354 eV |
| ▸ | S23 | B | 0.023 | 5.385 eV |
| ▸ | S24 | A | 0.050 | 5.389 eV |
| ▸ | S25 | A | 0.054 | 5.426 eV |
| ▸ | S26 | B | 0.003 | 5.454 eV |
| ▸ | S27 | A | 0.020 | 5.486 eV |
| ▸ | S28 | A | 0.087 | 5.504 eV |
| ▸ | S29 | B | 0.067 | 5.532 eV |
| ▸ | S30 | A | 0.100 | 5.557 eV |
| ▸ | S31 | B | 0.944 | 5.567 eV |
| ▸ | S32 | A | 0.020 | 5.637 eV |
| ▸ | S33 | A | 0.117 | 5.787 eV |
| ▸ | S34 | B | 0.059 | 5.791 eV |
| ▸ | S35 | A | 0.010 | 5.901 eV |
| ▸ | S36 | B | 0.243 | 5.910 eV |
| ▸ | S37 | B | 0.010 | 5.986 eV |
| ▸ | S38 | A | 0.011 | 5.986 eV |
| ▸ | S39 | A | 0.057 | 6.003 eV |
| ▸ | S40 | B | 1.030 | 6.033 eV |
| ▸ | S41 | A | 0.000 | 6.045 eV |
| ▸ | S42 | A | 0.013 | 6.051 eV |
| ▸ | S43 | B | 0.001 | 6.070 eV |
| ▸ | S44 | B | 0.070 | 6.142 eV |
| ▸ | S45 | A | 0.024 | 6.167 eV |
| ▸ | S46 | B | 0.527 | 6.173 eV |
| ▸ | S47 | A | 0.042 | 6.203 eV |
| ▸ | S48 | B | 0.018 | 6.210 eV |
| ▸ | S49 | B | 0.001 | 6.257 eV |
| ▸ | S50 | B | 0.003 | 6.297 eV |
| ▸ | S51 | B | 0.000 | 6.313 eV |
| ▸ | S52 | A | 0.004 | 6.376 eV |
| ▸ | S53 | A | 0.005 | 6.389 eV |
| ▸ | S54 | B | 0.002 | 6.391 eV |
| ▸ | S55 | A | 0.065 | 6.438 eV |
| ▸ | S56 | B | 0.165 | 6.450 eV |
| ▸ | S57 | B | 0.054 | 6.485 eV |
| ▸ | S58 | A | 0.073 | 6.515 eV |
| ▸ | S59 | A | 0.015 | 6.521 eV |
| ▸ | S60 | B | 0.043 | 6.535 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -179666.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 05:47:36
Added 2026-09-15 10:01:45
Legacy ID None
System
Full Name 16,17-Dibromoanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
Short Name CID165352287
PubChem CID 165352287
Formula C34H14Br2O2
Mass 614.3 u
Point Group C2
Orientation yz
Aliases 30,34-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(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-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 |
|---|---|---|---|---|---|---|---|
| 2268 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix