TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.513 | 2.889 eV |
| ▸ | S2 | Ag | 0.000 | 2.987 eV |
| ▸ | S3 | Bg | 0.000 | 3.413 eV |
| ▸ | S4 | Au | 0.000 | 3.636 eV |
| ▸ | S5 | Bg | 0.000 | 3.691 eV |
| ▸ | S6 | Au | 0.000 | 3.789 eV |
| ▸ | S7 | Ag | 0.000 | 4.028 eV |
| ▸ | S8 | Bu | 0.014 | 4.341 eV |
| ▸ | S9 | Ag | 0.000 | 4.345 eV |
| ▸ | S10 | Bu | 0.200 | 4.357 eV |
| ▸ | S11 | Ag | 0.000 | 4.450 eV |
| ▸ | S12 | Bu | 0.666 | 4.612 eV |
| ▸ | S13 | Ag | 0.000 | 4.649 eV |
| ▸ | S14 | Bu | 0.071 | 4.799 eV |
| ▸ | S15 | Ag | 0.000 | 4.804 eV |
| ▸ | S16 | Bu | 0.604 | 5.053 eV |
| ▸ | S17 | Bg | 0.000 | 5.058 eV |
| ▸ | S18 | Au | 0.000 | 5.065 eV |
| ▸ | S19 | Ag | 0.000 | 5.161 eV |
| ▸ | S20 | Bu | 0.012 | 5.200 eV |
| ▸ | S21 | Bu | 0.417 | 5.553 eV |
| ▸ | S22 | Au | 0.000 | 5.603 eV |
| ▸ | S23 | Bg | 0.000 | 5.628 eV |
| ▸ | S24 | Ag | 0.000 | 5.648 eV |
| ▸ | S25 | Au | 0.000 | 5.792 eV |
| ▸ | S26 | Bu | 1.233 | 5.812 eV |
| ▸ | S27 | Bu | 0.282 | 5.876 eV |
| ▸ | S28 | Ag | 0.000 | 5.910 eV |
| ▸ | S29 | Bu | 0.171 | 5.944 eV |
| ▸ | S30 | Ag | 0.000 | 5.968 eV |
| ▸ | S31 | Au | 0.001 | 5.976 eV |
| ▸ | S32 | Bg | 0.000 | 5.994 eV |
| ▸ | S33 | Ag | 0.000 | 6.073 eV |
| ▸ | S34 | Bu | 0.242 | 6.161 eV |
| ▸ | S35 | Ag | 0.000 | 6.221 eV |
| ▸ | S36 | Bu | 0.086 | 6.234 eV |
| ▸ | S37 | Bu | 0.725 | 6.331 eV |
| ▸ | S38 | Ag | 0.000 | 6.365 eV |
| ▸ | S39 | Ag | 0.000 | 6.391 eV |
| ▸ | S40 | Bg | 0.000 | 6.411 eV |
| ▸ | S41 | Bu | 0.015 | 6.418 eV |
| ▸ | S42 | Ag | 0.000 | 6.432 eV |
| ▸ | S43 | Bu | 0.086 | 6.515 eV |
| ▸ | S44 | Bg | 0.000 | 6.544 eV |
| ▸ | S45 | Ag | 0.000 | 6.572 eV |
| ▸ | S46 | Au | 0.000 | 6.572 eV |
| ▸ | S47 | Bg | 0.000 | 6.672 eV |
| ▸ | S48 | Ag | 0.000 | 6.702 eV |
| ▸ | S49 | Bu | 0.041 | 6.758 eV |
| ▸ | S50 | Au | 0.000 | 6.872 eV |
| ▸ | S51 | Bg | 0.000 | 6.915 eV |
| ▸ | S52 | Bu | 0.233 | 6.930 eV |
| ▸ | S53 | Ag | 0.000 | 6.935 eV |
| ▸ | S54 | Au | 0.000 | 6.945 eV |
| ▸ | S55 | Bg | 0.000 | 6.961 eV |
| ▸ | S56 | Bg | 0.000 | 7.000 eV |
| ▸ | S57 | Au | 0.004 | 7.002 eV |
| ▸ | S58 | Ag | 0.000 | 7.016 eV |
| ▸ | S59 | Bu | 0.150 | 7.054 eV |
| ▸ | S60 | Ag | 0.000 | 7.061 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40421.66
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 11:07:59
Added 2026-09-14 08:34:23
Legacy ID None
System
Full Name Benzo[1,2-c:4,5-c']diacridine-6,9,15,18(5H,14H)-tetrone
Short Name Vat Violet 13
PubChem CID 78143
Formula C28H14N2O4
Mass 442.4 u
Point Group C2h
Orientation xy
Aliases
5,20-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-2,12,17,27-tetrone
Benzo(1,2-c:4,5-c')diacridine-6,9,15,18(5H,14H)-tetrone
Benzo[1,2-c:4,5-c']diacridine-6,9,15,18(5H,14H)-tetraone
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 |
|---|---|---|---|---|---|---|---|
| 1988 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix