TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.435 | 3.774 eV |
| ▸ | S2 | — | 0.046 | 3.847 eV |
| ▸ | S3 | — | 0.075 | 3.973 eV |
| ▸ | S4 | — | 0.006 | 4.751 eV |
| ▸ | S5 | — | 0.033 | 4.902 eV |
| ▸ | S6 | — | 0.318 | 5.074 eV |
| ▸ | S7 | — | 0.034 | 5.161 eV |
| ▸ | S8 | — | 0.014 | 5.535 eV |
| ▸ | S9 | — | 0.061 | 5.607 eV |
| ▸ | S10 | — | 0.015 | 5.703 eV |
| ▸ | S11 | — | 0.207 | 5.816 eV |
| ▸ | S12 | — | 0.012 | 5.862 eV |
| ▸ | S13 | — | 0.009 | 5.887 eV |
| ▸ | S14 | — | 1.031 | 5.994 eV |
| ▸ | S15 | — | 0.077 | 6.109 eV |
| ▸ | S16 | — | 0.121 | 6.265 eV |
| ▸ | S17 | — | 0.020 | 6.344 eV |
| ▸ | S18 | — | 0.001 | 6.394 eV |
| ▸ | S19 | — | 0.043 | 6.503 eV |
| ▸ | S20 | — | 0.021 | 6.568 eV |
| ▸ | S21 | — | 0.004 | 6.647 eV |
| ▸ | S22 | — | 0.033 | 6.746 eV |
| ▸ | S23 | — | 0.019 | 6.752 eV |
| ▸ | S24 | — | 0.008 | 6.794 eV |
| ▸ | S25 | — | 0.023 | 6.867 eV |
| ▸ | S26 | — | 0.754 | 6.983 eV |
| ▸ | S27 | — | 0.008 | 7.015 eV |
| ▸ | S28 | — | 0.123 | 7.152 eV |
| ▸ | S29 | — | 0.002 | 7.228 eV |
| ▸ | S30 | — | 0.005 | 7.286 eV |
| ▸ | S31 | — | 0.357 | 7.338 eV |
| ▸ | S32 | — | 0.026 | 7.339 eV |
| ▸ | S33 | — | 0.007 | 7.385 eV |
| ▸ | S34 | — | 0.110 | 7.426 eV |
| ▸ | S35 | — | 0.080 | 7.475 eV |
| ▸ | S36 | — | 0.165 | 7.484 eV |
| ▸ | S37 | — | 0.054 | 7.526 eV |
| ▸ | S38 | — | 0.036 | 7.599 eV |
| ▸ | S39 | — | 0.030 | 7.615 eV |
| ▸ | S40 | — | 0.172 | 7.658 eV |
| ▸ | S41 | — | 0.053 | 7.716 eV |
| ▸ | S42 | — | 0.002 | 7.734 eV |
| ▸ | S43 | — | 0.207 | 7.800 eV |
| ▸ | S44 | — | 0.230 | 7.857 eV |
| ▸ | S45 | — | 0.052 | 7.889 eV |
| ▸ | S46 | — | 0.009 | 7.912 eV |
| ▸ | S47 | — | 0.028 | 7.924 eV |
| ▸ | S48 | — | 0.412 | 7.937 eV |
| ▸ | S49 | — | 0.069 | 7.964 eV |
| ▸ | S50 | — | 0.076 | 8.017 eV |
| ▸ | S51 | — | 0.140 | 8.032 eV |
| ▸ | S52 | — | 0.054 | 8.072 eV |
| ▸ | S53 | — | 0.004 | 8.088 eV |
| ▸ | S54 | — | 0.008 | 8.111 eV |
| ▸ | S55 | — | 0.011 | 8.134 eV |
| ▸ | S56 | — | 0.062 | 8.169 eV |
| ▸ | S57 | — | 0.033 | 8.219 eV |
| ▸ | S58 | — | 0.021 | 8.309 eV |
| ▸ | S59 | — | 0.028 | 8.325 eV |
| ▸ | S60 | — | 0.006 | 8.338 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -90930.47
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:48:23
Added 2026-09-10 19:21:44
Legacy ID None
System
Full Name 2-Bromo-1-pyren-1-ylethanone
Short Name 1-bromoacetylpyrene
PubChem CID 133483
Formula C18H11BrO
Mass 323.2 u
Point Group C1
Orientation xy
Aliases Ethanone, 2-bromo-1-(1-pyrenyl)-
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 |
|---|---|---|---|---|---|---|---|
| 1117 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix