TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.424 | 3.840 eV |
| ▸ | S2 | — | 0.250 | 3.909 eV |
| ▸ | S3 | — | 0.011 | 4.640 eV |
| ▸ | S4 | — | 0.236 | 4.992 eV |
| ▸ | S5 | — | 0.136 | 5.023 eV |
| ▸ | S6 | — | 0.026 | 5.275 eV |
| ▸ | S7 | — | 0.364 | 5.447 eV |
| ▸ | S8 | — | 0.081 | 5.542 eV |
| ▸ | S9 | — | 0.067 | 5.689 eV |
| ▸ | S10 | — | 0.886 | 5.721 eV |
| ▸ | S11 | — | 0.010 | 5.763 eV |
| ▸ | S12 | — | 0.088 | 6.154 eV |
| ▸ | S13 | — | 0.420 | 6.294 eV |
| ▸ | S14 | — | 0.002 | 6.369 eV |
| ▸ | S15 | — | 0.006 | 6.449 eV |
| ▸ | S16 | — | 0.045 | 6.550 eV |
| ▸ | S17 | — | 0.009 | 6.597 eV |
| ▸ | S18 | — | 0.015 | 6.612 eV |
| ▸ | S19 | — | 0.001 | 6.675 eV |
| ▸ | S20 | — | 0.002 | 6.763 eV |
| ▸ | S21 | — | 0.036 | 6.864 eV |
| ▸ | S22 | — | 0.010 | 6.878 eV |
| ▸ | S23 | — | 0.315 | 6.960 eV |
| ▸ | S24 | — | 0.875 | 6.973 eV |
| ▸ | S25 | — | 0.122 | 7.027 eV |
| ▸ | S26 | — | 0.049 | 7.125 eV |
| ▸ | S27 | — | 0.063 | 7.190 eV |
| ▸ | S28 | — | 0.089 | 7.209 eV |
| ▸ | S29 | — | 0.009 | 7.329 eV |
| ▸ | S30 | — | 0.014 | 7.393 eV |
| ▸ | S31 | — | 0.003 | 7.415 eV |
| ▸ | S32 | — | 0.008 | 7.440 eV |
| ▸ | S33 | — | 0.004 | 7.462 eV |
| ▸ | S34 | — | 0.145 | 7.489 eV |
| ▸ | S35 | — | 0.442 | 7.584 eV |
| ▸ | S36 | — | 0.007 | 7.620 eV |
| ▸ | S37 | — | 0.128 | 7.713 eV |
| ▸ | S38 | — | 0.042 | 7.722 eV |
| ▸ | S39 | — | 0.029 | 7.794 eV |
| ▸ | S40 | — | 0.003 | 7.812 eV |
| ▸ | S41 | — | 0.008 | 7.866 eV |
| ▸ | S42 | — | 0.017 | 7.894 eV |
| ▸ | S43 | — | 0.112 | 7.907 eV |
| ▸ | S44 | — | 0.036 | 7.919 eV |
| ▸ | S45 | — | 0.077 | 7.965 eV |
| ▸ | S46 | — | 0.087 | 7.975 eV |
| ▸ | S47 | — | 0.039 | 8.008 eV |
| ▸ | S48 | — | 0.061 | 8.035 eV |
| ▸ | S49 | — | 0.017 | 8.057 eV |
| ▸ | S50 | — | 0.035 | 8.131 eV |
| ▸ | S51 | — | 0.017 | 8.193 eV |
| ▸ | S52 | — | 0.078 | 8.220 eV |
| ▸ | S53 | — | 0.080 | 8.254 eV |
| ▸ | S54 | — | 0.100 | 8.273 eV |
| ▸ | S55 | — | 0.099 | 8.311 eV |
| ▸ | S56 | — | 0.163 | 8.361 eV |
| ▸ | S57 | — | 0.043 | 8.383 eV |
| ▸ | S58 | — | 0.004 | 8.410 eV |
| ▸ | S59 | — | 0.008 | 8.434 eV |
| ▸ | S60 | — | 0.002 | 8.457 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22969.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:19:02
Added 2026-09-10 20:45:09
Legacy ID None
System
Full Name 7,8-Dihydro-7,8-epoxybenzo[a]pyrene
Short Name CID37455
PubChem CID 37455
Formula C20H12O
Mass 268.3 u
Point Group C1
Orientation xy
Aliases
6-oxahexacyclo[11.6.2.0^{2,8}.0^{5,7}.0^{10,20}.0^{17,21}]henicosa-1(20),2(8),3,9,11,13(21),14,16,18-nonaene
6b,7a-dihydrobenzo[1,12]tetrapheno[8,9-b]oxirene
6b,7a-Dihydrobenzo[10,11]chryseno[1,2-b]oxirene
6B,7a-dihydrobenzo[12,1]tetrapheno[8,9-b]oxirene
7,8-Epoxy-7,8-dihydrobenzo[a]pyrene
Benzo(a)pyrene, 7,8-dihydro-7,8-epoxy-
Benzo[a]pyrene, 7,8-dihydro-7,8-epoxy-
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 |
|---|---|---|---|---|---|---|---|
| 1521 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix