TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.005 | 4.346 eV |
| ▸ | S2 | — | 0.265 | 4.410 eV |
| ▸ | S3 | — | 0.056 | 4.562 eV |
| ▸ | S4 | — | 0.046 | 4.750 eV |
| ▸ | S5 | — | 0.005 | 4.857 eV |
| ▸ | S6 | — | 0.118 | 4.909 eV |
| ▸ | S7 | — | 0.607 | 5.025 eV |
| ▸ | S8 | — | 0.269 | 5.207 eV |
| ▸ | S9 | — | 0.179 | 5.244 eV |
| ▸ | S10 | — | 0.692 | 5.422 eV |
| ▸ | S11 | — | 0.823 | 5.460 eV |
| ▸ | S12 | — | 0.090 | 5.567 eV |
| ▸ | S13 | — | 0.418 | 5.625 eV |
| ▸ | S14 | — | 0.030 | 5.650 eV |
| ▸ | S15 | — | 0.061 | 5.767 eV |
| ▸ | S16 | — | 0.026 | 5.870 eV |
| ▸ | S17 | — | 0.192 | 5.909 eV |
| ▸ | S18 | — | 0.043 | 5.937 eV |
| ▸ | S19 | — | 0.038 | 5.986 eV |
| ▸ | S20 | — | 0.335 | 6.003 eV |
| ▸ | S21 | — | 0.035 | 6.029 eV |
| ▸ | S22 | — | 0.124 | 6.104 eV |
| ▸ | S23 | — | 0.054 | 6.269 eV |
| ▸ | S24 | — | 0.155 | 6.352 eV |
| ▸ | S25 | — | 0.100 | 6.395 eV |
| ▸ | S26 | — | 0.022 | 6.436 eV |
| ▸ | S27 | — | 0.045 | 6.499 eV |
| ▸ | S28 | — | 0.049 | 6.536 eV |
| ▸ | S29 | — | 0.018 | 6.580 eV |
| ▸ | S30 | — | 0.028 | 6.587 eV |
| ▸ | S31 | — | 0.017 | 6.646 eV |
| ▸ | S32 | — | 0.174 | 6.693 eV |
| ▸ | S33 | — | 0.004 | 6.730 eV |
| ▸ | S34 | — | 0.060 | 6.801 eV |
| ▸ | S35 | — | 0.004 | 6.816 eV |
| ▸ | S36 | — | 0.218 | 6.850 eV |
| ▸ | S37 | — | 0.102 | 6.873 eV |
| ▸ | S38 | — | 0.286 | 6.915 eV |
| ▸ | S39 | — | 0.017 | 6.931 eV |
| ▸ | S40 | — | 0.206 | 7.006 eV |
| ▸ | S41 | — | 0.003 | 7.039 eV |
| ▸ | S42 | — | 0.126 | 7.075 eV |
| ▸ | S43 | — | 0.034 | 7.098 eV |
| ▸ | S44 | — | 0.189 | 7.121 eV |
| ▸ | S45 | — | 0.074 | 7.140 eV |
| ▸ | S46 | — | 0.017 | 7.178 eV |
| ▸ | S47 | — | 0.007 | 7.191 eV |
| ▸ | S48 | — | 0.011 | 7.212 eV |
| ▸ | S49 | — | 0.021 | 7.224 eV |
| ▸ | S50 | — | 0.046 | 7.250 eV |
| ▸ | S51 | — | 0.014 | 7.260 eV |
| ▸ | S52 | — | 0.176 | 7.296 eV |
| ▸ | S53 | — | 0.052 | 7.315 eV |
| ▸ | S54 | — | 0.038 | 7.347 eV |
| ▸ | S55 | — | 0.010 | 7.359 eV |
| ▸ | S56 | — | 0.055 | 7.383 eV |
| ▸ | S57 | — | 0.324 | 7.385 eV |
| ▸ | S58 | — | 0.038 | 7.394 eV |
| ▸ | S59 | — | 0.034 | 7.415 eV |
| ▸ | S60 | — | 0.059 | 7.425 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42226.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:23:27
Added 2026-09-14 06:58:20
Legacy ID None
System
Full Name 4-Triphenylen-2-yldibenzothiophene
Short Name 4-triphenylen-2-yldibenzothiophene
PubChem CID 59489247
Formula C30H18S
Mass 410.5 u
Point Group C1
Orientation xy
Aliases 4-(Triphenylen-2-yl)dibenzo[b,d]thiophene
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 |
|---|---|---|---|---|---|---|---|
| 1791 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix