TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 1.318 | 2.659 eV |
| ▸ | S2 | B1 | 0.000 | 3.447 eV |
| ▸ | S3 | A2 | 0.000 | 3.447 eV |
| ▸ | S4 | B2 | 0.040 | 3.659 eV |
| ▸ | S5 | B2 | 0.003 | 3.802 eV |
| ▸ | S6 | A1 | 0.000 | 3.833 eV |
| ▸ | S7 | A1 | 0.015 | 3.980 eV |
| ▸ | S8 | B2 | 0.149 | 4.098 eV |
| ▸ | S9 | A1 | 0.026 | 4.118 eV |
| ▸ | S10 | B2 | 0.001 | 4.478 eV |
| ▸ | S11 | A1 | 0.047 | 4.514 eV |
| ▸ | S12 | B2 | 0.043 | 4.546 eV |
| ▸ | S13 | A1 | 0.000 | 4.796 eV |
| ▸ | S14 | A1 | 0.026 | 4.987 eV |
| ▸ | S15 | B2 | 0.009 | 5.004 eV |
| ▸ | S16 | B2 | 0.040 | 5.261 eV |
| ▸ | S17 | A1 | 0.108 | 5.279 eV |
| ▸ | S18 | B1 | 0.000 | 5.352 eV |
| ▸ | S19 | A2 | 0.000 | 5.395 eV |
| ▸ | S20 | B2 | 0.646 | 5.461 eV |
| ▸ | S21 | A1 | 0.366 | 5.537 eV |
| ▸ | S22 | B2 | 0.184 | 5.622 eV |
| ▸ | S23 | A1 | 0.000 | 5.639 eV |
| ▸ | S24 | B2 | 0.592 | 5.647 eV |
| ▸ | S25 | A2 | 0.000 | 5.672 eV |
| ▸ | S26 | A1 | 0.012 | 5.732 eV |
| ▸ | S27 | A1 | 0.042 | 5.786 eV |
| ▸ | S28 | B2 | 0.320 | 5.843 eV |
| ▸ | S29 | B2 | 0.050 | 5.951 eV |
| ▸ | S30 | A1 | 0.124 | 5.965 eV |
| ▸ | S31 | B2 | 0.022 | 5.966 eV |
| ▸ | S32 | B1 | 0.000 | 5.980 eV |
| ▸ | S33 | B1 | 0.000 | 6.010 eV |
| ▸ | S34 | A2 | 0.000 | 6.014 eV |
| ▸ | S35 | A1 | 0.018 | 6.065 eV |
| ▸ | S36 | B2 | 0.877 | 6.108 eV |
| ▸ | S37 | A1 | 0.044 | 6.137 eV |
| ▸ | S38 | A1 | 0.030 | 6.157 eV |
| ▸ | S39 | B2 | 0.333 | 6.218 eV |
| ▸ | S40 | B1 | 0.000 | 6.247 eV |
| ▸ | S41 | B2 | 0.747 | 6.369 eV |
| ▸ | S42 | A2 | 0.000 | 6.416 eV |
| ▸ | S43 | B1 | 0.000 | 6.417 eV |
| ▸ | S44 | A1 | 0.110 | 6.419 eV |
| ▸ | S45 | B2 | 0.094 | 6.444 eV |
| ▸ | S46 | A1 | 0.009 | 6.480 eV |
| ▸ | S47 | A2 | 0.000 | 6.490 eV |
| ▸ | S48 | B2 | 0.281 | 6.569 eV |
| ▸ | S49 | A2 | 0.000 | 6.602 eV |
| ▸ | S50 | A1 | 0.060 | 6.661 eV |
| ▸ | S51 | B2 | 0.002 | 6.676 eV |
| ▸ | S52 | A1 | 0.064 | 6.713 eV |
| ▸ | S53 | B1 | 0.000 | 6.724 eV |
| ▸ | S54 | A2 | 0.000 | 6.726 eV |
| ▸ | S55 | B2 | 0.062 | 6.760 eV |
| ▸ | S56 | A1 | 0.442 | 6.814 eV |
| ▸ | S57 | B1 | 0.000 | 6.874 eV |
| ▸ | S58 | A1 | 0.015 | 6.889 eV |
| ▸ | S59 | A2 | 0.000 | 6.890 eV |
| ▸ | S60 | B2 | 0.000 | 6.905 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39600.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:29:55
Added 2026-09-14 08:35:33
Legacy ID None
System
Full Name 5,10-Violanthrenedione
Short Name Violanthrone
PubChem CID 8317
Formula C34H16O2
Mass 456.5 u
Point Group C2v
Orientation yz
Aliases
5,10-Violanthrene dione
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
Bianthrone A
Dinaphtho(1,2,3-cd:3',2',1'-lm)perylene-5,10-dione
Dinaphtho(1,3-cd:3',2',1'-lm)perylene-5,10-dione
Dinaphtho[1,3-cd:3',2',1'-lm]perylene-5,10-dione
nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6,8,10,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
Vat Blue 20
Vat Blue20
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 |
|---|---|---|---|---|---|---|---|
| 1990 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix