TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.158 | 3.302 eV |
| ▸ | S2 | A" | 0.000 | 3.855 eV |
| ▸ | S3 | A" | 0.000 | 3.896 eV |
| ▸ | S4 | A' | 0.000 | 4.135 eV |
| ▸ | S5 | A' | 0.121 | 4.382 eV |
| ▸ | S6 | A' | 0.007 | 4.695 eV |
| ▸ | S7 | A' | 0.636 | 4.953 eV |
| ▸ | S8 | A' | 2.062 | 5.189 eV |
| ▸ | S9 | A' | 0.276 | 5.219 eV |
| ▸ | S10 | A' | 0.073 | 5.393 eV |
| ▸ | S11 | A' | 0.042 | 5.533 eV |
| ▸ | S12 | A' | 0.003 | 5.605 eV |
| ▸ | S13 | A" | 0.001 | 5.778 eV |
| ▸ | S14 | A' | 0.004 | 5.811 eV |
| ▸ | S15 | A' | 0.049 | 5.888 eV |
| ▸ | S16 | A" | 0.000 | 5.909 eV |
| ▸ | S17 | A" | 0.000 | 5.936 eV |
| ▸ | S18 | A" | 0.000 | 5.982 eV |
| ▸ | S19 | A' | 0.036 | 6.108 eV |
| ▸ | S20 | A' | 0.002 | 6.170 eV |
| ▸ | S21 | A" | 0.000 | 6.440 eV |
| ▸ | S22 | A" | 0.000 | 6.460 eV |
| ▸ | S23 | A' | 0.004 | 6.486 eV |
| ▸ | S24 | A' | 0.518 | 6.567 eV |
| ▸ | S25 | A' | 0.064 | 6.645 eV |
| ▸ | S26 | A' | 0.003 | 6.792 eV |
| ▸ | S27 | A' | 0.010 | 6.805 eV |
| ▸ | S28 | A' | 0.250 | 6.834 eV |
| ▸ | S29 | A" | 0.000 | 6.947 eV |
| ▸ | S30 | A" | 0.000 | 6.988 eV |
| ▸ | S31 | A" | 0.000 | 6.997 eV |
| ▸ | S32 | A" | 0.000 | 7.025 eV |
| ▸ | S33 | A' | 0.010 | 7.057 eV |
| ▸ | S34 | A" | 0.001 | 7.077 eV |
| ▸ | S35 | A' | 0.001 | 7.100 eV |
| ▸ | S36 | A' | 0.237 | 7.139 eV |
| ▸ | S37 | A" | 0.002 | 7.140 eV |
| ▸ | S38 | A" | 0.000 | 7.234 eV |
| ▸ | S39 | A' | 0.318 | 7.253 eV |
| ▸ | S40 | A' | 0.028 | 7.259 eV |
| ▸ | S41 | A" | 0.000 | 7.306 eV |
| ▸ | S42 | A" | 0.008 | 7.356 eV |
| ▸ | S43 | A' | 0.000 | 7.411 eV |
| ▸ | S44 | A" | 0.001 | 7.416 eV |
| ▸ | S45 | A" | 0.001 | 7.431 eV |
| ▸ | S46 | A" | 0.000 | 7.468 eV |
| ▸ | S47 | A" | 0.000 | 7.510 eV |
| ▸ | S48 | A" | 0.000 | 7.568 eV |
| ▸ | S49 | A' | 0.028 | 7.576 eV |
| ▸ | S50 | A' | 0.004 | 7.608 eV |
| ▸ | S51 | A" | 0.002 | 7.611 eV |
| ▸ | S52 | A' | 0.005 | 7.670 eV |
| ▸ | S53 | A" | 0.000 | 7.706 eV |
| ▸ | S54 | A" | 0.002 | 7.748 eV |
| ▸ | S55 | A' | 0.002 | 7.840 eV |
| ▸ | S56 | A' | 0.286 | 7.883 eV |
| ▸ | S57 | A" | 0.006 | 7.914 eV |
| ▸ | S58 | A" | 0.000 | 7.942 eV |
| ▸ | S59 | A' | 0.054 | 7.996 eV |
| ▸ | S60 | A' | 0.036 | 8.020 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29068.30
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:38:28
Added 2026-09-10 20:53:12
Legacy ID None
System
Full Name 2-Methyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
Short Name CID82469
PubChem CID 82469
Formula C21H14N2O2
Mass 326.4 u
Point Group Cs
Orientation xy
Aliases
5,12-dihydro-2-methylquino[2,3-b]acridine-7,14-dione
Quino(2,3-b)acridine-7,14-dione, 5,12-dihydro-2-methyl-
Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-2-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1552 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix