TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.387 | 3.682 eV |
| ▸ | S2 | — | 0.057 | 3.811 eV |
| ▸ | S3 | — | 0.019 | 4.622 eV |
| ▸ | S4 | — | 0.491 | 4.957 eV |
| ▸ | S5 | — | 0.095 | 4.966 eV |
| ▸ | S6 | — | 0.293 | 5.145 eV |
| ▸ | S7 | — | 0.196 | 5.307 eV |
| ▸ | S8 | — | 0.097 | 5.364 eV |
| ▸ | S9 | — | 1.123 | 5.474 eV |
| ▸ | S10 | — | 0.017 | 5.708 eV |
| ▸ | S11 | — | 0.129 | 5.741 eV |
| ▸ | S12 | — | 0.017 | 5.995 eV |
| ▸ | S13 | — | 0.002 | 6.031 eV |
| ▸ | S14 | — | 0.156 | 6.311 eV |
| ▸ | S15 | — | 0.309 | 6.356 eV |
| ▸ | S16 | — | 0.046 | 6.399 eV |
| ▸ | S17 | — | 0.007 | 6.455 eV |
| ▸ | S18 | — | 0.002 | 6.458 eV |
| ▸ | S19 | — | 0.001 | 6.473 eV |
| ▸ | S20 | — | 0.005 | 6.554 eV |
| ▸ | S21 | — | 0.019 | 6.616 eV |
| ▸ | S22 | — | 0.045 | 6.668 eV |
| ▸ | S23 | — | 0.054 | 6.781 eV |
| ▸ | S24 | — | 0.002 | 6.795 eV |
| ▸ | S25 | — | 0.768 | 6.826 eV |
| ▸ | S26 | — | 0.001 | 6.907 eV |
| ▸ | S27 | — | 0.005 | 6.924 eV |
| ▸ | S28 | — | 0.352 | 7.054 eV |
| ▸ | S29 | — | 0.107 | 7.110 eV |
| ▸ | S30 | — | 0.003 | 7.186 eV |
| ▸ | S31 | — | 0.002 | 7.205 eV |
| ▸ | S32 | — | 0.018 | 7.269 eV |
| ▸ | S33 | — | 0.002 | 7.281 eV |
| ▸ | S34 | — | 0.001 | 7.290 eV |
| ▸ | S35 | — | 0.001 | 7.336 eV |
| ▸ | S36 | — | 0.547 | 7.398 eV |
| ▸ | S37 | — | 0.007 | 7.519 eV |
| ▸ | S38 | — | 0.124 | 7.537 eV |
| ▸ | S39 | — | 0.096 | 7.586 eV |
| ▸ | S40 | — | 0.054 | 7.647 eV |
| ▸ | S41 | — | 0.007 | 7.661 eV |
| ▸ | S42 | — | 0.001 | 7.676 eV |
| ▸ | S43 | — | 0.087 | 7.684 eV |
| ▸ | S44 | — | 0.048 | 7.722 eV |
| ▸ | S45 | — | 0.002 | 7.732 eV |
| ▸ | S46 | — | 0.058 | 7.787 eV |
| ▸ | S47 | — | 0.072 | 7.823 eV |
| ▸ | S48 | — | 0.006 | 7.841 eV |
| ▸ | S49 | — | 0.086 | 7.882 eV |
| ▸ | S50 | — | 0.004 | 7.911 eV |
| ▸ | S51 | — | 0.009 | 7.928 eV |
| ▸ | S52 | — | 0.022 | 7.965 eV |
| ▸ | S53 | — | 0.014 | 7.972 eV |
| ▸ | S54 | — | 0.438 | 8.002 eV |
| ▸ | S55 | — | 0.101 | 8.028 eV |
| ▸ | S56 | — | 0.212 | 8.044 eV |
| ▸ | S57 | — | 0.001 | 8.099 eV |
| ▸ | S58 | — | 0.010 | 8.168 eV |
| ▸ | S59 | — | 0.034 | 8.173 eV |
| ▸ | S60 | — | 0.040 | 8.195 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27124.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:25:13
Added 2026-09-10 20:09:59
Legacy ID None
System
Full Name Benzo[b]pyren-6-yl acetate
Short Name 6-acetoxybenzo[a]pyrene
PubChem CID 40812
Formula C22H14O2
Mass 310.4 u
Point Group C1
Orientation xy
Aliases
6-Acetoxy-benzo[a]pyrene
6-benzo[a]pyrenyl acetate
ACETOXYBENZO(A)PYRENE, 6-
BENZO(A)PYREN-6-OL, 6-ACETATE
BENZO(a)PYREN-6-OL, ACETATE
Benzo(a)pyrene-6-yl acetate
Benzo[a]pyren-6-ol, 6-acetate
Benzo[a]pyren-6-ol, acetate
Benzo[a]pyrene-6-yl acetate
benzo[pqr]tetraphen-6-yl acetate
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 |
|---|---|---|---|---|---|---|---|
| 1377 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix