TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.399 | 3.695 eV |
| ▸ | S2 | — | 0.045 | 3.812 eV |
| ▸ | S3 | — | 0.015 | 4.545 eV |
| ▸ | S4 | — | 0.051 | 4.923 eV |
| ▸ | S5 | — | 0.586 | 4.989 eV |
| ▸ | S6 | — | 0.033 | 5.144 eV |
| ▸ | S7 | — | 0.334 | 5.255 eV |
| ▸ | S8 | — | 0.093 | 5.320 eV |
| ▸ | S9 | — | 1.226 | 5.449 eV |
| ▸ | S10 | — | 0.164 | 5.644 eV |
| ▸ | S11 | — | 0.043 | 5.906 eV |
| ▸ | S12 | — | 0.012 | 6.140 eV |
| ▸ | S13 | — | 0.001 | 6.271 eV |
| ▸ | S14 | — | 0.237 | 6.297 eV |
| ▸ | S15 | — | 0.010 | 6.409 eV |
| ▸ | S16 | — | 0.044 | 6.469 eV |
| ▸ | S17 | — | 0.058 | 6.498 eV |
| ▸ | S18 | — | 0.013 | 6.566 eV |
| ▸ | S19 | — | 0.009 | 6.621 eV |
| ▸ | S20 | — | 0.035 | 6.657 eV |
| ▸ | S21 | — | 0.042 | 6.710 eV |
| ▸ | S22 | — | 0.402 | 6.740 eV |
| ▸ | S23 | — | 0.408 | 6.754 eV |
| ▸ | S24 | — | 0.079 | 6.772 eV |
| ▸ | S25 | — | 0.099 | 6.845 eV |
| ▸ | S26 | — | 0.102 | 6.854 eV |
| ▸ | S27 | — | 0.078 | 6.974 eV |
| ▸ | S28 | — | 0.093 | 7.099 eV |
| ▸ | S29 | — | 0.089 | 7.116 eV |
| ▸ | S30 | — | 0.013 | 7.193 eV |
| ▸ | S31 | — | 0.009 | 7.246 eV |
| ▸ | S32 | — | 0.004 | 7.308 eV |
| ▸ | S33 | — | 0.228 | 7.340 eV |
| ▸ | S34 | — | 0.201 | 7.390 eV |
| ▸ | S35 | — | 0.023 | 7.406 eV |
| ▸ | S36 | — | 0.172 | 7.427 eV |
| ▸ | S37 | — | 0.092 | 7.492 eV |
| ▸ | S38 | — | 0.101 | 7.516 eV |
| ▸ | S39 | — | 0.050 | 7.565 eV |
| ▸ | S40 | — | 0.467 | 7.593 eV |
| ▸ | S41 | — | 0.012 | 7.616 eV |
| ▸ | S42 | — | 0.076 | 7.638 eV |
| ▸ | S43 | — | 0.011 | 7.660 eV |
| ▸ | S44 | — | 0.010 | 7.713 eV |
| ▸ | S45 | — | 0.190 | 7.742 eV |
| ▸ | S46 | — | 0.149 | 7.791 eV |
| ▸ | S47 | — | 0.012 | 7.806 eV |
| ▸ | S48 | — | 0.009 | 7.812 eV |
| ▸ | S49 | — | 0.037 | 7.831 eV |
| ▸ | S50 | — | 0.007 | 7.849 eV |
| ▸ | S51 | — | 0.010 | 7.908 eV |
| ▸ | S52 | — | 0.008 | 7.939 eV |
| ▸ | S53 | — | 0.036 | 7.954 eV |
| ▸ | S54 | — | 0.014 | 7.988 eV |
| ▸ | S55 | — | 0.007 | 8.003 eV |
| ▸ | S56 | — | 0.028 | 8.033 eV |
| ▸ | S57 | — | 0.041 | 8.073 eV |
| ▸ | S58 | — | 0.015 | 8.087 eV |
| ▸ | S59 | — | 0.066 | 8.119 eV |
| ▸ | S60 | — | 0.170 | 8.147 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -34500.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:42:44
Added 2026-09-10 09:28:49
Legacy ID None
System
Full Name 12-(Chloromethyl)benzo[a]pyrene
Short Name 12-chloromethylbenzo(a)pyrene
PubChem CID 56769
Formula C21H13Cl
Mass 300.8 u
Point Group C1
Orientation xy
Aliases
12-(chloromethyl)benzo[pqr]tetraphene
12-CHLOROMETHYLBENZO[A]PYRENE
BENZO(a)PYRENE, 12-(CHLOROMETHYL)-
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 |
|---|---|---|---|---|---|---|---|
| 1103 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix