TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.439 | 4.259 eV |
| ▸ | S2 | A' | 0.057 | 4.698 eV |
| ▸ | S3 | A" | 0.000 | 4.966 eV |
| ▸ | S4 | A' | 0.096 | 5.146 eV |
| ▸ | S5 | A' | 0.766 | 5.450 eV |
| ▸ | S6 | A' | 0.677 | 5.712 eV |
| ▸ | S7 | A' | 0.084 | 6.091 eV |
| ▸ | S8 | A' | 0.367 | 6.194 eV |
| ▸ | S9 | A' | 0.018 | 6.280 eV |
| ▸ | S10 | A' | 0.216 | 6.459 eV |
| ▸ | S11 | A" | 0.000 | 6.543 eV |
| ▸ | S12 | A" | 0.000 | 6.615 eV |
| ▸ | S13 | A' | 0.033 | 6.673 eV |
| ▸ | S14 | A' | 0.409 | 6.751 eV |
| ▸ | S15 | A' | 0.164 | 6.869 eV |
| ▸ | S16 | A" | 0.000 | 6.933 eV |
| ▸ | S17 | A' | 0.101 | 6.996 eV |
| ▸ | S18 | A' | 0.239 | 7.042 eV |
| ▸ | S19 | A" | 0.000 | 7.137 eV |
| ▸ | S20 | A" | 0.001 | 7.263 eV |
| ▸ | S21 | A' | 0.006 | 7.298 eV |
| ▸ | S22 | A" | 0.001 | 7.431 eV |
| ▸ | S23 | A" | 0.007 | 7.457 eV |
| ▸ | S24 | A" | 0.000 | 7.483 eV |
| ▸ | S25 | A' | 0.125 | 7.487 eV |
| ▸ | S26 | A" | 0.000 | 7.590 eV |
| ▸ | S27 | A" | 0.002 | 7.621 eV |
| ▸ | S28 | A' | 0.043 | 7.663 eV |
| ▸ | S29 | A" | 0.001 | 7.673 eV |
| ▸ | S30 | A' | 0.000 | 7.764 eV |
| ▸ | S31 | A" | 0.002 | 7.879 eV |
| ▸ | S32 | A' | 0.026 | 7.882 eV |
| ▸ | S33 | A" | 0.002 | 7.916 eV |
| ▸ | S34 | A" | 0.000 | 7.958 eV |
| ▸ | S35 | A' | 0.045 | 7.999 eV |
| ▸ | S36 | A" | 0.005 | 8.056 eV |
| ▸ | S37 | A' | 0.058 | 8.136 eV |
| ▸ | S38 | A" | 0.000 | 8.149 eV |
| ▸ | S39 | A" | 0.001 | 8.162 eV |
| ▸ | S40 | A' | 0.078 | 8.241 eV |
| ▸ | S41 | A" | 0.003 | 8.258 eV |
| ▸ | S42 | A" | 0.002 | 8.351 eV |
| ▸ | S43 | A" | 0.001 | 8.378 eV |
| ▸ | S44 | A' | 0.544 | 8.395 eV |
| ▸ | S45 | A" | 0.002 | 8.485 eV |
| ▸ | S46 | A" | 0.000 | 8.495 eV |
| ▸ | S47 | A' | 0.333 | 8.496 eV |
| ▸ | S48 | A" | 0.000 | 8.535 eV |
| ▸ | S49 | A' | 0.285 | 8.592 eV |
| ▸ | S50 | A" | 0.004 | 8.611 eV |
| ▸ | S51 | A" | 0.000 | 8.629 eV |
| ▸ | S52 | A" | 0.002 | 8.690 eV |
| ▸ | S53 | A' | 0.006 | 8.745 eV |
| ▸ | S54 | A" | 0.001 | 8.757 eV |
| ▸ | S55 | A' | 0.006 | 8.814 eV |
| ▸ | S56 | A" | 0.000 | 8.856 eV |
| ▸ | S57 | A' | 0.026 | 8.858 eV |
| ▸ | S58 | A" | 0.000 | 8.895 eV |
| ▸ | S59 | A' | 0.015 | 8.947 eV |
| ▸ | S60 | A" | 0.001 | 8.964 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22344.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:46:47
Added 2026-09-10 20:44:12
Legacy ID None
System
Full Name 4-Methyl-1H-[1]benzofuro[3,2-g]quinolin-2-one
Short Name CID341872
PubChem CID 341872
Formula C16H11NO2
Mass 249.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1517 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix