TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.367 | 3.682 eV |
| ▸ | S2 | — | 0.063 | 3.754 eV |
| ▸ | S3 | — | 0.031 | 4.478 eV |
| ▸ | S4 | — | 0.051 | 4.878 eV |
| ▸ | S5 | — | 0.594 | 4.957 eV |
| ▸ | S6 | — | 0.017 | 5.123 eV |
| ▸ | S7 | — | 0.161 | 5.270 eV |
| ▸ | S8 | — | 0.206 | 5.312 eV |
| ▸ | S9 | — | 1.057 | 5.384 eV |
| ▸ | S10 | — | 0.078 | 5.645 eV |
| ▸ | S11 | — | 0.023 | 5.859 eV |
| ▸ | S12 | — | 0.078 | 6.187 eV |
| ▸ | S13 | — | 0.699 | 6.222 eV |
| ▸ | S14 | — | 0.002 | 6.318 eV |
| ▸ | S15 | — | 0.028 | 6.370 eV |
| ▸ | S16 | — | 0.008 | 6.428 eV |
| ▸ | S17 | — | 0.024 | 6.502 eV |
| ▸ | S18 | — | 0.002 | 6.546 eV |
| ▸ | S19 | — | 0.011 | 6.575 eV |
| ▸ | S20 | — | 0.013 | 6.600 eV |
| ▸ | S21 | — | 0.017 | 6.670 eV |
| ▸ | S22 | — | 0.637 | 6.704 eV |
| ▸ | S23 | — | 0.390 | 6.736 eV |
| ▸ | S24 | — | 0.012 | 6.768 eV |
| ▸ | S25 | — | 0.015 | 6.831 eV |
| ▸ | S26 | — | 0.025 | 6.863 eV |
| ▸ | S27 | — | 0.213 | 6.937 eV |
| ▸ | S28 | — | 0.002 | 6.994 eV |
| ▸ | S29 | — | 0.084 | 7.072 eV |
| ▸ | S30 | — | 0.012 | 7.152 eV |
| ▸ | S31 | — | 0.016 | 7.212 eV |
| ▸ | S32 | — | 0.001 | 7.247 eV |
| ▸ | S33 | — | 0.130 | 7.269 eV |
| ▸ | S34 | — | 0.083 | 7.304 eV |
| ▸ | S35 | — | 0.026 | 7.339 eV |
| ▸ | S36 | — | 0.277 | 7.409 eV |
| ▸ | S37 | — | 0.131 | 7.424 eV |
| ▸ | S38 | — | 0.052 | 7.435 eV |
| ▸ | S39 | — | 0.054 | 7.479 eV |
| ▸ | S40 | — | 0.043 | 7.544 eV |
| ▸ | S41 | — | 0.011 | 7.592 eV |
| ▸ | S42 | — | 0.026 | 7.606 eV |
| ▸ | S43 | — | 0.012 | 7.669 eV |
| ▸ | S44 | — | 0.023 | 7.700 eV |
| ▸ | S45 | — | 0.019 | 7.740 eV |
| ▸ | S46 | — | 0.167 | 7.774 eV |
| ▸ | S47 | — | 0.026 | 7.789 eV |
| ▸ | S48 | — | 0.376 | 7.822 eV |
| ▸ | S49 | — | 0.012 | 7.852 eV |
| ▸ | S50 | — | 0.143 | 7.876 eV |
| ▸ | S51 | — | 0.013 | 7.899 eV |
| ▸ | S52 | — | 0.089 | 7.916 eV |
| ▸ | S53 | — | 0.127 | 7.933 eV |
| ▸ | S54 | — | 0.021 | 7.958 eV |
| ▸ | S55 | — | 0.030 | 7.989 eV |
| ▸ | S56 | — | 0.014 | 8.037 eV |
| ▸ | S57 | — | 0.014 | 8.053 eV |
| ▸ | S58 | — | 0.004 | 8.073 eV |
| ▸ | S59 | — | 0.001 | 8.091 eV |
| ▸ | S60 | — | 0.020 | 8.097 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -34500.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:45:04
Added 2026-09-11 07:59:31
Legacy ID None
System
Full Name 11-(Chloromethyl)benzo[a]pyrene
Short Name 11-chloromethylbenzo(a)pyrene
PubChem CID 56771
Formula C21H13Cl
Mass 300.8 u
Point Group C1
Orientation xy
Aliases
11-(chloromethyl)benzo[pqr]tetraphene
11-CHLOROMETHYLBENZO[A]PYRENE
BENZO(a)PYRENE, 11-(CHLOROMETHYL)-
Benzo[a]pyrene, 11-(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 |
|---|---|---|---|---|---|---|---|
| 1763 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix