TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.026 | 2.993 eV |
| ▸ | S2 | — | 0.019 | 3.575 eV |
| ▸ | S3 | — | 0.030 | 3.672 eV |
| ▸ | S4 | — | 0.060 | 4.177 eV |
| ▸ | S5 | — | 0.009 | 4.409 eV |
| ▸ | S6 | — | 0.058 | 4.550 eV |
| ▸ | S7 | — | 0.020 | 4.630 eV |
| ▸ | S8 | — | 0.022 | 4.895 eV |
| ▸ | S9 | — | 0.060 | 5.015 eV |
| ▸ | S10 | — | 0.065 | 5.209 eV |
| ▸ | S11 | — | 0.011 | 5.284 eV |
| ▸ | S12 | — | 0.184 | 5.375 eV |
| ▸ | S13 | — | 0.055 | 5.423 eV |
| ▸ | S14 | — | 0.073 | 5.494 eV |
| ▸ | S15 | — | 0.080 | 5.630 eV |
| ▸ | S16 | — | 0.014 | 5.642 eV |
| ▸ | S17 | — | 0.544 | 5.731 eV |
| ▸ | S18 | — | 0.185 | 5.908 eV |
| ▸ | S19 | — | 0.072 | 5.983 eV |
| ▸ | S20 | — | 0.023 | 6.004 eV |
| ▸ | S21 | — | 0.041 | 6.095 eV |
| ▸ | S22 | — | 0.029 | 6.273 eV |
| ▸ | S23 | — | 0.008 | 6.301 eV |
| ▸ | S24 | — | 0.031 | 6.347 eV |
| ▸ | S25 | — | 0.004 | 6.415 eV |
| ▸ | S26 | — | 0.044 | 6.558 eV |
| ▸ | S27 | — | 0.028 | 6.577 eV |
| ▸ | S28 | — | 0.004 | 6.698 eV |
| ▸ | S29 | — | 0.036 | 6.703 eV |
| ▸ | S30 | — | 0.222 | 6.727 eV |
| ▸ | S31 | — | 0.053 | 6.807 eV |
| ▸ | S32 | — | 0.174 | 6.885 eV |
| ▸ | S33 | — | 0.047 | 6.941 eV |
| ▸ | S34 | — | 0.020 | 6.969 eV |
| ▸ | S35 | — | 0.007 | 6.993 eV |
| ▸ | S36 | — | 0.035 | 7.022 eV |
| ▸ | S37 | — | 0.144 | 7.063 eV |
| ▸ | S38 | — | 0.001 | 7.074 eV |
| ▸ | S39 | — | 0.050 | 7.122 eV |
| ▸ | S40 | — | 0.522 | 7.179 eV |
| ▸ | S41 | — | 0.062 | 7.227 eV |
| ▸ | S42 | — | 0.053 | 7.315 eV |
| ▸ | S43 | — | 0.064 | 7.414 eV |
| ▸ | S44 | — | 0.107 | 7.428 eV |
| ▸ | S45 | — | 0.299 | 7.465 eV |
| ▸ | S46 | — | 0.021 | 7.477 eV |
| ▸ | S47 | — | 0.032 | 7.495 eV |
| ▸ | S48 | — | 0.047 | 7.534 eV |
| ▸ | S49 | — | 0.490 | 7.551 eV |
| ▸ | S50 | — | 0.057 | 7.591 eV |
| ▸ | S51 | — | 0.086 | 7.606 eV |
| ▸ | S52 | — | 0.090 | 7.632 eV |
| ▸ | S53 | — | 0.004 | 7.662 eV |
| ▸ | S54 | — | 0.009 | 7.662 eV |
| ▸ | S55 | — | 0.072 | 7.724 eV |
| ▸ | S56 | — | 0.160 | 7.737 eV |
| ▸ | S57 | — | 0.141 | 7.766 eV |
| ▸ | S58 | — | 0.015 | 7.790 eV |
| ▸ | S59 | — | 0.036 | 7.832 eV |
| ▸ | S60 | — | 0.121 | 7.889 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35853.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:31:26
Added 2026-09-10 19:31:07
Legacy ID None
System
Full Name 1-Phenylsulfanylanthracene-9,10-dione
Short Name 1-phenylsulfanylanthracene-9,10-dione
PubChem CID 25905
Formula C20H12O2S
Mass 316.4 u
Point Group C1
Orientation xy
Aliases
9,10-Anthracenedione, 1-(phenylthio)-
ANTHRAQUINONE, 1-(PHENYLTHIO)-
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 |
|---|---|---|---|---|---|---|---|
| 1165 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix