TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A2 | 0.000 | 3.898 eV |
| ▸ | S2 | B1 | 0.000 | 3.966 eV |
| ▸ | S3 | B2 | 0.121 | 3.980 eV |
| ▸ | S4 | A1 | 0.078 | 4.034 eV |
| ▸ | S5 | A1 | 0.122 | 4.718 eV |
| ▸ | S6 | B2 | 1.556 | 4.863 eV |
| ▸ | S7 | B2 | 0.136 | 4.916 eV |
| ▸ | S8 | A1 | 0.002 | 5.400 eV |
| ▸ | S9 | B2 | 0.620 | 5.476 eV |
| ▸ | S10 | A1 | 0.098 | 5.641 eV |
| ▸ | S11 | B1 | 0.000 | 5.676 eV |
| ▸ | S12 | A2 | 0.000 | 5.738 eV |
| ▸ | S13 | B2 | 0.925 | 5.808 eV |
| ▸ | S14 | B1 | 0.001 | 5.813 eV |
| ▸ | S15 | A1 | 0.016 | 5.884 eV |
| ▸ | S16 | B2 | 0.001 | 5.928 eV |
| ▸ | S17 | A2 | 0.000 | 5.957 eV |
| ▸ | S18 | A1 | 0.010 | 6.064 eV |
| ▸ | S19 | B1 | 0.001 | 6.217 eV |
| ▸ | S20 | A1 | 0.002 | 6.274 eV |
| ▸ | S21 | A2 | 0.000 | 6.300 eV |
| ▸ | S22 | B2 | 0.033 | 6.343 eV |
| ▸ | S23 | B2 | 0.004 | 6.443 eV |
| ▸ | S24 | A1 | 0.035 | 6.508 eV |
| ▸ | S25 | A1 | 0.002 | 6.689 eV |
| ▸ | S26 | B2 | 0.195 | 6.697 eV |
| ▸ | S27 | A2 | 0.000 | 6.728 eV |
| ▸ | S28 | B2 | 0.021 | 6.744 eV |
| ▸ | S29 | B1 | 0.000 | 6.757 eV |
| ▸ | S30 | B1 | 0.000 | 6.783 eV |
| ▸ | S31 | A2 | 0.000 | 6.787 eV |
| ▸ | S32 | A1 | 0.016 | 6.829 eV |
| ▸ | S33 | A1 | 0.003 | 7.012 eV |
| ▸ | S34 | B2 | 0.023 | 7.039 eV |
| ▸ | S35 | B2 | 0.233 | 7.077 eV |
| ▸ | S36 | A1 | 0.078 | 7.248 eV |
| ▸ | S37 | B1 | 0.001 | 7.269 eV |
| ▸ | S38 | B1 | 0.005 | 7.294 eV |
| ▸ | S39 | A2 | 0.000 | 7.297 eV |
| ▸ | S40 | B2 | 0.000 | 7.359 eV |
| ▸ | S41 | A1 | 0.000 | 7.382 eV |
| ▸ | S42 | A2 | 0.000 | 7.409 eV |
| ▸ | S43 | A2 | 0.000 | 7.431 eV |
| ▸ | S44 | B1 | 0.010 | 7.465 eV |
| ▸ | S45 | B1 | 0.000 | 7.489 eV |
| ▸ | S46 | A2 | 0.000 | 7.502 eV |
| ▸ | S47 | B2 | 0.079 | 7.577 eV |
| ▸ | S48 | A1 | 0.030 | 7.618 eV |
| ▸ | S49 | A2 | 0.000 | 7.627 eV |
| ▸ | S50 | B1 | 0.001 | 7.630 eV |
| ▸ | S51 | A1 | 0.196 | 7.664 eV |
| ▸ | S52 | A2 | 0.000 | 7.728 eV |
| ▸ | S53 | B1 | 0.011 | 7.742 eV |
| ▸ | S54 | B1 | 0.001 | 7.798 eV |
| ▸ | S55 | B1 | 0.000 | 7.831 eV |
| ▸ | S56 | A2 | 0.000 | 7.860 eV |
| ▸ | S57 | B2 | 0.218 | 7.882 eV |
| ▸ | S58 | B2 | 0.002 | 7.927 eV |
| ▸ | S59 | A2 | 0.000 | 7.953 eV |
| ▸ | S60 | A1 | 0.006 | 8.016 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27998.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:32:51
Added 2026-09-10 21:08:25
Legacy ID None
System
Full Name 5,7-Dihydroquinolino[3,2-b]acridine-12,14-dione
Short Name QA
PubChem CID 12243828
Formula C20H12N2O2
Mass 312.3 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1623 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix