TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.190 | 3.891 eV |
| ▸ | S2 | — | 0.027 | 4.016 eV |
| ▸ | S3 | — | 0.004 | 4.271 eV |
| ▸ | S4 | — | 0.035 | 4.358 eV |
| ▸ | S5 | — | 0.002 | 4.554 eV |
| ▸ | S6 | — | 0.810 | 4.574 eV |
| ▸ | S7 | — | 0.086 | 4.590 eV |
| ▸ | S8 | — | 0.030 | 4.962 eV |
| ▸ | S9 | — | 0.026 | 5.083 eV |
| ▸ | S10 | — | 0.001 | 5.141 eV |
| ▸ | S11 | — | 0.020 | 5.340 eV |
| ▸ | S12 | — | 0.014 | 5.360 eV |
| ▸ | S13 | — | 0.223 | 5.372 eV |
| ▸ | S14 | — | 0.009 | 5.410 eV |
| ▸ | S15 | — | 0.168 | 5.503 eV |
| ▸ | S16 | — | 0.230 | 5.579 eV |
| ▸ | S17 | — | 0.031 | 5.649 eV |
| ▸ | S18 | — | 0.104 | 5.724 eV |
| ▸ | S19 | — | 0.033 | 5.765 eV |
| ▸ | S20 | — | 0.052 | 5.824 eV |
| ▸ | S21 | — | 0.013 | 5.886 eV |
| ▸ | S22 | — | 0.094 | 5.906 eV |
| ▸ | S23 | — | 0.346 | 6.022 eV |
| ▸ | S24 | — | 0.066 | 6.092 eV |
| ▸ | S25 | — | 0.193 | 6.150 eV |
| ▸ | S26 | — | 0.428 | 6.183 eV |
| ▸ | S27 | — | 0.224 | 6.258 eV |
| ▸ | S28 | — | 0.057 | 6.300 eV |
| ▸ | S29 | — | 0.004 | 6.372 eV |
| ▸ | S30 | — | 0.233 | 6.474 eV |
| ▸ | S31 | — | 0.074 | 6.494 eV |
| ▸ | S32 | — | 0.144 | 6.548 eV |
| ▸ | S33 | — | 0.049 | 6.566 eV |
| ▸ | S34 | — | 0.012 | 6.585 eV |
| ▸ | S35 | — | 0.017 | 6.605 eV |
| ▸ | S36 | — | 0.144 | 6.622 eV |
| ▸ | S37 | — | 0.020 | 6.663 eV |
| ▸ | S38 | — | 0.059 | 6.681 eV |
| ▸ | S39 | — | 0.152 | 6.700 eV |
| ▸ | S40 | — | 0.021 | 6.780 eV |
| ▸ | S41 | — | 0.039 | 6.828 eV |
| ▸ | S42 | — | 0.026 | 6.841 eV |
| ▸ | S43 | — | 0.002 | 6.885 eV |
| ▸ | S44 | — | 0.218 | 6.900 eV |
| ▸ | S45 | — | 0.048 | 6.928 eV |
| ▸ | S46 | — | 0.039 | 6.953 eV |
| ▸ | S47 | — | 0.035 | 6.985 eV |
| ▸ | S48 | — | 0.015 | 7.056 eV |
| ▸ | S49 | — | 0.017 | 7.063 eV |
| ▸ | S50 | — | 0.025 | 7.114 eV |
| ▸ | S51 | — | 0.050 | 7.144 eV |
| ▸ | S52 | — | 0.076 | 7.173 eV |
| ▸ | S53 | — | 0.038 | 7.222 eV |
| ▸ | S54 | — | 0.023 | 7.260 eV |
| ▸ | S55 | — | 0.011 | 7.288 eV |
| ▸ | S56 | — | 0.019 | 7.300 eV |
| ▸ | S57 | — | 0.008 | 7.305 eV |
| ▸ | S58 | — | 0.071 | 7.352 eV |
| ▸ | S59 | — | 0.040 | 7.367 eV |
| ▸ | S60 | — | 0.024 | 7.395 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39988.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:34:34
Added 2026-09-14 07:41:31
Legacy ID None
System
Full Name 12-Methylsulfanyl-7-pyridin-3-ylacenaphthyleno[2,1-g]quinoline
Short Name CID15349689
PubChem CID 15349689
Formula C25H16N2S
Mass 376.5 u
Point Group C1
Orientation xy
Aliases 12-Methylthio-7-(3-pyridyl)acenaphtho[1,2-g]chinoline
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 |
|---|---|---|---|---|---|---|---|
| 1876 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix