TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.271 | 3.829 eV |
| ▸ | S2 | B | 0.010 | 4.049 eV |
| ▸ | S3 | B | 0.089 | 4.459 eV |
| ▸ | S4 | B | 0.003 | 4.568 eV |
| ▸ | S5 | A | 0.651 | 4.640 eV |
| ▸ | S6 | B | 0.001 | 5.188 eV |
| ▸ | S7 | A | 0.001 | 5.240 eV |
| ▸ | S8 | B | 0.006 | 5.304 eV |
| ▸ | S9 | A | 0.204 | 5.304 eV |
| ▸ | S10 | B | 0.007 | 5.372 eV |
| ▸ | S11 | A | 0.154 | 5.373 eV |
| ▸ | S12 | A | 0.393 | 5.375 eV |
| ▸ | S13 | B | 0.012 | 5.426 eV |
| ▸ | S14 | A | 0.088 | 5.448 eV |
| ▸ | S15 | B | 0.048 | 5.465 eV |
| ▸ | S16 | A | 0.001 | 5.575 eV |
| ▸ | S17 | A | 0.001 | 5.847 eV |
| ▸ | S18 | B | 0.091 | 5.856 eV |
| ▸ | S19 | B | 0.184 | 5.881 eV |
| ▸ | S20 | A | 0.130 | 5.909 eV |
| ▸ | S21 | A | 0.007 | 5.934 eV |
| ▸ | S22 | B | 0.042 | 5.936 eV |
| ▸ | S23 | A | 0.014 | 6.006 eV |
| ▸ | S24 | B | 0.007 | 6.009 eV |
| ▸ | S25 | A | 0.030 | 6.052 eV |
| ▸ | S26 | B | 0.116 | 6.086 eV |
| ▸ | S27 | A | 0.000 | 6.094 eV |
| ▸ | S28 | A | 0.051 | 6.123 eV |
| ▸ | S29 | B | 0.361 | 6.136 eV |
| ▸ | S30 | B | 0.010 | 6.151 eV |
| ▸ | S31 | B | 0.073 | 6.202 eV |
| ▸ | S32 | A | 0.639 | 6.208 eV |
| ▸ | S33 | A | 0.020 | 6.229 eV |
| ▸ | S34 | B | 0.001 | 6.247 eV |
| ▸ | S35 | A | 0.011 | 6.371 eV |
| ▸ | S36 | A | 0.008 | 6.399 eV |
| ▸ | S37 | B | 0.051 | 6.409 eV |
| ▸ | S38 | B | 0.571 | 6.462 eV |
| ▸ | S39 | A | 0.138 | 6.533 eV |
| ▸ | S40 | B | 0.014 | 6.565 eV |
| ▸ | S41 | A | 0.019 | 6.626 eV |
| ▸ | S42 | B | 0.029 | 6.629 eV |
| ▸ | S43 | B | 0.006 | 6.662 eV |
| ▸ | S44 | A | 0.025 | 6.710 eV |
| ▸ | S45 | B | 0.064 | 6.723 eV |
| ▸ | S46 | A | 0.004 | 6.762 eV |
| ▸ | S47 | B | 0.431 | 6.773 eV |
| ▸ | S48 | A | 0.020 | 6.785 eV |
| ▸ | S49 | B | 0.279 | 6.799 eV |
| ▸ | S50 | A | 0.003 | 6.846 eV |
| ▸ | S51 | B | 0.105 | 6.856 eV |
| ▸ | S52 | B | 0.013 | 6.874 eV |
| ▸ | S53 | A | 0.001 | 6.894 eV |
| ▸ | S54 | B | 0.109 | 6.920 eV |
| ▸ | S55 | B | 0.034 | 6.927 eV |
| ▸ | S56 | A | 0.001 | 6.936 eV |
| ▸ | S57 | A | 0.001 | 6.954 eV |
| ▸ | S58 | A | 0.000 | 6.981 eV |
| ▸ | S59 | B | 0.077 | 7.014 eV |
| ▸ | S60 | A | 0.004 | 7.022 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -173562.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:36:29
Added 2026-09-15 07:31:55
Legacy ID None
System
Full Name 7,12-Bis(2-bromophenyl)benzo[k]fluoranthene
Short Name 7,12-bis(2-bromophenyl)benzo[k]fluoranthene
PubChem CID 46849144
Formula C32H18Br2
Mass 562.3 u
Point Group C2
Orientation xy
Aliases 7,12-Bis-(2-bromophenyl)benzo[k]fluoranthene
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 |
|---|---|---|---|---|---|---|---|
| 2108 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix