TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.024 | 3.762 eV |
| ▸ | S2 | — | 0.000 | 3.987 eV |
| ▸ | S3 | — | 0.242 | 4.118 eV |
| ▸ | S4 | — | 0.010 | 4.756 eV |
| ▸ | S5 | — | 0.275 | 5.075 eV |
| ▸ | S6 | — | 0.242 | 5.207 eV |
| ▸ | S7 | — | 1.693 | 5.380 eV |
| ▸ | S8 | — | 0.033 | 5.508 eV |
| ▸ | S9 | — | 0.001 | 5.583 eV |
| ▸ | S10 | — | 0.043 | 5.714 eV |
| ▸ | S11 | — | 0.093 | 5.840 eV |
| ▸ | S12 | — | 0.067 | 6.081 eV |
| ▸ | S13 | — | 0.057 | 6.228 eV |
| ▸ | S14 | — | 0.008 | 6.446 eV |
| ▸ | S15 | — | 0.000 | 6.570 eV |
| ▸ | S16 | — | 0.004 | 6.688 eV |
| ▸ | S17 | — | 0.001 | 6.725 eV |
| ▸ | S18 | — | 0.016 | 6.766 eV |
| ▸ | S19 | — | 0.050 | 6.797 eV |
| ▸ | S20 | — | 0.003 | 6.869 eV |
| ▸ | S21 | — | 0.010 | 6.895 eV |
| ▸ | S22 | — | 0.004 | 6.930 eV |
| ▸ | S23 | — | 0.000 | 6.976 eV |
| ▸ | S24 | — | 0.004 | 7.025 eV |
| ▸ | S25 | — | 0.060 | 7.152 eV |
| ▸ | S26 | — | 0.003 | 7.172 eV |
| ▸ | S27 | — | 0.243 | 7.221 eV |
| ▸ | S28 | — | 0.916 | 7.262 eV |
| ▸ | S29 | — | 0.004 | 7.453 eV |
| ▸ | S30 | — | 0.011 | 7.456 eV |
| ▸ | S31 | — | 0.001 | 7.560 eV |
| ▸ | S32 | — | 0.002 | 7.590 eV |
| ▸ | S33 | — | 0.011 | 7.680 eV |
| ▸ | S34 | — | 0.516 | 7.692 eV |
| ▸ | S35 | — | 0.007 | 7.722 eV |
| ▸ | S36 | — | 0.024 | 7.740 eV |
| ▸ | S37 | — | 0.014 | 7.767 eV |
| ▸ | S38 | — | 0.643 | 7.789 eV |
| ▸ | S39 | — | 0.053 | 7.804 eV |
| ▸ | S40 | — | 0.114 | 7.865 eV |
| ▸ | S41 | — | 0.006 | 7.880 eV |
| ▸ | S42 | — | 0.070 | 7.885 eV |
| ▸ | S43 | — | 0.027 | 7.926 eV |
| ▸ | S44 | — | 0.005 | 7.938 eV |
| ▸ | S45 | — | 0.107 | 7.966 eV |
| ▸ | S46 | — | 0.009 | 7.988 eV |
| ▸ | S47 | — | 0.024 | 8.016 eV |
| ▸ | S48 | — | 0.015 | 8.034 eV |
| ▸ | S49 | — | 0.033 | 8.076 eV |
| ▸ | S50 | — | 0.080 | 8.166 eV |
| ▸ | S51 | — | 0.132 | 8.179 eV |
| ▸ | S52 | — | 0.025 | 8.259 eV |
| ▸ | S53 | — | 0.011 | 8.312 eV |
| ▸ | S54 | — | 0.001 | 8.355 eV |
| ▸ | S55 | — | 0.054 | 8.385 eV |
| ▸ | S56 | — | 0.004 | 8.400 eV |
| ▸ | S57 | — | 0.005 | 8.420 eV |
| ▸ | S58 | — | 0.007 | 8.440 eV |
| ▸ | S59 | — | 0.019 | 8.467 eV |
| ▸ | S60 | — | 0.021 | 8.502 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23003.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:01:10
Added 2026-09-10 20:23:29
Legacy ID None
System
Full Name 9,10-Dihydro-8H-benzo[a]pyren-7-one
Short Name 9,10-Dihydro-8H-benzo[a]pyren-7-one
PubChem CID 95717
Formula C20H14O
Mass 270.3 u
Point Group C1
Orientation xy
Aliases
7-Oxo-7,8,9,10-tetrahydrobenzo[a]pyrene
9,10-Dihydro-8H-benzo[def]chrysen-7-one
9,10-dihydrobenzo[a]pyren-7(8H)-one
9,10-dihydrobenzo[a]pyren-7(8h)one
9,10-Dihydrobenzo[a]pyrene-7(8H)-one
9,10-dihydrobenzo[a]pyrene-7[8h]-one
9,10-Dihydrobenzo[pqr]tetraphen-7(8H)-one
Benzo(a)pyren-7(8H)-one, 9,10-dihydro-
Benzo[a]pyren-7(8H)-one, 9,10-dihydro-
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 |
|---|---|---|---|---|---|---|---|
| 1438 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix