TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.167 | 3.317 eV |
| ▸ | S2 | Bg | 0.000 | 3.837 eV |
| ▸ | S3 | Au | 0.000 | 3.876 eV |
| ▸ | S4 | Ag | 0.000 | 4.138 eV |
| ▸ | S5 | Bu | 0.190 | 4.373 eV |
| ▸ | S6 | Ag | 0.000 | 4.702 eV |
| ▸ | S7 | Bu | 0.372 | 4.891 eV |
| ▸ | S8 | Ag | 0.000 | 5.106 eV |
| ▸ | S9 | Bu | 2.382 | 5.188 eV |
| ▸ | S10 | Bu | 0.047 | 5.276 eV |
| ▸ | S11 | Bu | 0.050 | 5.523 eV |
| ▸ | S12 | Ag | 0.000 | 5.532 eV |
| ▸ | S13 | Ag | 0.000 | 5.789 eV |
| ▸ | S14 | Bu | 0.006 | 5.863 eV |
| ▸ | S15 | Au | 0.000 | 5.927 eV |
| ▸ | S16 | Bg | 0.000 | 5.933 eV |
| ▸ | S17 | Au | 0.002 | 6.130 eV |
| ▸ | S18 | Bg | 0.000 | 6.136 eV |
| ▸ | S19 | Ag | 0.000 | 6.144 eV |
| ▸ | S20 | Bu | 0.044 | 6.185 eV |
| ▸ | S21 | Au | 0.000 | 6.378 eV |
| ▸ | S22 | Au | 0.000 | 6.384 eV |
| ▸ | S23 | Bg | 0.000 | 6.386 eV |
| ▸ | S24 | Ag | 0.000 | 6.418 eV |
| ▸ | S25 | Bu | 0.610 | 6.421 eV |
| ▸ | S26 | Bg | 0.000 | 6.476 eV |
| ▸ | S27 | Bu | 0.130 | 6.495 eV |
| ▸ | S28 | Ag | 0.000 | 6.641 eV |
| ▸ | S29 | Bu | 0.181 | 6.779 eV |
| ▸ | S30 | Ag | 0.000 | 6.782 eV |
| ▸ | S31 | Ag | 0.000 | 6.934 eV |
| ▸ | S32 | Au | 0.000 | 6.943 eV |
| ▸ | S33 | Bg | 0.000 | 6.996 eV |
| ▸ | S34 | Bu | 0.224 | 7.047 eV |
| ▸ | S35 | Au | 0.000 | 7.099 eV |
| ▸ | S36 | Ag | 0.000 | 7.123 eV |
| ▸ | S37 | Bg | 0.000 | 7.171 eV |
| ▸ | S38 | Au | 0.001 | 7.182 eV |
| ▸ | S39 | Bg | 0.000 | 7.201 eV |
| ▸ | S40 | Bg | 0.000 | 7.215 eV |
| ▸ | S41 | Ag | 0.000 | 7.237 eV |
| ▸ | S42 | Bu | 0.183 | 7.243 eV |
| ▸ | S43 | Au | 0.000 | 7.274 eV |
| ▸ | S44 | Ag | 0.000 | 7.338 eV |
| ▸ | S45 | Bu | 0.154 | 7.430 eV |
| ▸ | S46 | Au | 0.002 | 7.430 eV |
| ▸ | S47 | Bg | 0.000 | 7.441 eV |
| ▸ | S48 | Au | 0.001 | 7.465 eV |
| ▸ | S49 | Bg | 0.000 | 7.488 eV |
| ▸ | S50 | Ag | 0.000 | 7.541 eV |
| ▸ | S51 | Au | 0.001 | 7.580 eV |
| ▸ | S52 | Bu | 0.007 | 7.613 eV |
| ▸ | S53 | Bu | 0.017 | 7.668 eV |
| ▸ | S54 | Ag | 0.000 | 7.706 eV |
| ▸ | S55 | Bg | 0.000 | 7.706 eV |
| ▸ | S56 | Bg | 0.000 | 7.760 eV |
| ▸ | S57 | Au | 0.003 | 7.768 eV |
| ▸ | S58 | Au | 0.004 | 7.775 eV |
| ▸ | S59 | Au | 0.006 | 7.836 eV |
| ▸ | S60 | Ag | 0.000 | 7.844 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -53013.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:11:20
Added 2026-09-14 06:58:49
Legacy ID None
System
Full Name 4,11-Dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
Short Name 4,11-dichloroquinacridone
PubChem CID 76529
Formula C20H10Cl2N2O2
Mass 381.2 u
Point Group C2h
Orientation xy
Aliases
4,11 DCQA
4,11-dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione
DICHLORO-5,12-DIHYDROQUINO(2,3-B)ACRIDINE-7,14-DIONE, 4,11-
Quino(2,3-b)acridine-7,14-dione, 4,11-dichloro-5,12-dihydro-
Quino[2,3-b]acridine-7,14-dione, 4,11-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 |
|---|---|---|---|---|---|---|---|
| 1792 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix