TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.151 | 3.269 eV |
| ▸ | S2 | Bg | 0.000 | 3.842 eV |
| ▸ | S3 | Au | 0.000 | 3.883 eV |
| ▸ | S4 | Ag | 0.000 | 4.035 eV |
| ▸ | S5 | Bu | 0.131 | 4.318 eV |
| ▸ | S6 | Ag | 0.000 | 4.617 eV |
| ▸ | S7 | Bu | 0.999 | 4.823 eV |
| ▸ | S8 | Bu | 1.898 | 5.153 eV |
| ▸ | S9 | Ag | 0.000 | 5.205 eV |
| ▸ | S10 | Bu | 0.015 | 5.387 eV |
| ▸ | S11 | Bu | 0.390 | 5.481 eV |
| ▸ | S12 | Ag | 0.000 | 5.538 eV |
| ▸ | S13 | Ag | 0.000 | 5.734 eV |
| ▸ | S14 | Bu | 0.063 | 5.780 eV |
| ▸ | S15 | Au | 0.001 | 5.815 eV |
| ▸ | S16 | Bg | 0.000 | 5.930 eV |
| ▸ | S17 | Au | 0.000 | 5.935 eV |
| ▸ | S18 | Bg | 0.000 | 5.942 eV |
| ▸ | S19 | Bu | 0.028 | 6.060 eV |
| ▸ | S20 | Ag | 0.000 | 6.082 eV |
| ▸ | S21 | Ag | 0.000 | 6.407 eV |
| ▸ | S22 | Bg | 0.000 | 6.417 eV |
| ▸ | S23 | Au | 0.000 | 6.418 eV |
| ▸ | S24 | Au | 0.000 | 6.424 eV |
| ▸ | S25 | Bg | 0.000 | 6.437 eV |
| ▸ | S26 | Bu | 0.049 | 6.496 eV |
| ▸ | S27 | Bu | 0.431 | 6.574 eV |
| ▸ | S28 | Ag | 0.000 | 6.610 eV |
| ▸ | S29 | Bu | 0.272 | 6.727 eV |
| ▸ | S30 | Au | 0.001 | 6.728 eV |
| ▸ | S31 | Bg | 0.000 | 6.740 eV |
| ▸ | S32 | Ag | 0.000 | 6.820 eV |
| ▸ | S33 | Ag | 0.000 | 6.864 eV |
| ▸ | S34 | Ag | 0.000 | 6.953 eV |
| ▸ | S35 | Au | 0.000 | 6.972 eV |
| ▸ | S36 | Bg | 0.000 | 6.978 eV |
| ▸ | S37 | Bu | 0.368 | 7.035 eV |
| ▸ | S38 | Bg | 0.000 | 7.043 eV |
| ▸ | S39 | Bu | 0.375 | 7.100 eV |
| ▸ | S40 | Ag | 0.000 | 7.108 eV |
| ▸ | S41 | Au | 0.000 | 7.137 eV |
| ▸ | S42 | Ag | 0.000 | 7.242 eV |
| ▸ | S43 | Bu | 0.003 | 7.302 eV |
| ▸ | S44 | Au | 0.004 | 7.306 eV |
| ▸ | S45 | Bg | 0.000 | 7.311 eV |
| ▸ | S46 | Au | 0.007 | 7.438 eV |
| ▸ | S47 | Bg | 0.000 | 7.447 eV |
| ▸ | S48 | Au | 0.001 | 7.465 eV |
| ▸ | S49 | Ag | 0.000 | 7.492 eV |
| ▸ | S50 | Bg | 0.000 | 7.498 eV |
| ▸ | S51 | Bu | 0.025 | 7.506 eV |
| ▸ | S52 | Bg | 0.000 | 7.539 eV |
| ▸ | S53 | Au | 0.003 | 7.563 eV |
| ▸ | S54 | Bu | 0.044 | 7.602 eV |
| ▸ | S55 | Au | 0.001 | 7.643 eV |
| ▸ | S56 | Ag | 0.000 | 7.666 eV |
| ▸ | S57 | Bg | 0.000 | 7.714 eV |
| ▸ | S58 | Au | 0.000 | 7.720 eV |
| ▸ | S59 | Ag | 0.000 | 7.748 eV |
| ▸ | S60 | Au | 0.000 | 7.790 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53013.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:26:21
Added 2026-09-14 08:33:59
Legacy ID None
System
Full Name 2,9-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
Short Name 2,9-Dichloroquinacridone
PubChem CID 76530
Formula C20H10Cl2N2O2
Mass 381.2 u
Point Group C2h
Orientation xy
Aliases
2,9-dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione
2,9-Dichloroquinolino[2,3-b]acridine-7,14(5H,12H)-dione
Quino(2,3-b)acridine-7,14-dione, 2,9-dichloro-5,12-dihydro-
Quino[2,3-b]acridine-7,14-dione, 2,9-dichloro-5,12-dihydro-
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 |
|---|---|---|---|---|---|---|---|
| 1987 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix