TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.415 | 2.697 eV |
| ▸ | S2 | — | 0.000 | 3.454 eV |
| ▸ | S3 | — | 0.000 | 3.456 eV |
| ▸ | S4 | — | 0.000 | 3.484 eV |
| ▸ | S5 | — | 0.000 | 3.787 eV |
| ▸ | S6 | — | 0.000 | 3.909 eV |
| ▸ | S7 | — | 0.033 | 4.004 eV |
| ▸ | S8 | — | 0.000 | 4.194 eV |
| ▸ | S9 | — | 0.021 | 4.363 eV |
| ▸ | S10 | — | 0.000 | 4.391 eV |
| ▸ | S11 | — | 0.034 | 4.473 eV |
| ▸ | S12 | — | 0.000 | 4.482 eV |
| ▸ | S13 | — | 0.000 | 4.726 eV |
| ▸ | S14 | — | 0.093 | 4.846 eV |
| ▸ | S15 | — | 0.105 | 5.154 eV |
| ▸ | S16 | — | 0.000 | 5.230 eV |
| ▸ | S17 | — | 0.925 | 5.279 eV |
| ▸ | S18 | — | 0.000 | 5.326 eV |
| ▸ | S19 | — | 0.000 | 5.382 eV |
| ▸ | S20 | — | 0.000 | 5.424 eV |
| ▸ | S21 | — | 0.299 | 5.453 eV |
| ▸ | S22 | — | 0.149 | 5.536 eV |
| ▸ | S23 | — | 0.269 | 5.629 eV |
| ▸ | S24 | — | 0.000 | 5.660 eV |
| ▸ | S25 | — | 0.000 | 5.721 eV |
| ▸ | S26 | — | 0.141 | 5.793 eV |
| ▸ | S27 | — | 0.000 | 5.814 eV |
| ▸ | S28 | — | 0.480 | 5.852 eV |
| ▸ | S29 | — | 0.000 | 5.926 eV |
| ▸ | S30 | — | 0.123 | 5.968 eV |
| ▸ | S31 | — | 0.000 | 6.003 eV |
| ▸ | S32 | — | 0.000 | 6.008 eV |
| ▸ | S33 | — | 0.000 | 6.029 eV |
| ▸ | S34 | — | 0.000 | 6.048 eV |
| ▸ | S35 | — | 0.698 | 6.065 eV |
| ▸ | S36 | — | 0.200 | 6.126 eV |
| ▸ | S37 | — | 0.000 | 6.223 eV |
| ▸ | S38 | — | 0.000 | 6.228 eV |
| ▸ | S39 | — | 0.121 | 6.246 eV |
| ▸ | S40 | — | 0.000 | 6.307 eV |
| ▸ | S41 | — | 0.544 | 6.377 eV |
| ▸ | S42 | — | 0.000 | 6.397 eV |
| ▸ | S43 | — | 0.000 | 6.416 eV |
| ▸ | S44 | — | 0.000 | 6.443 eV |
| ▸ | S45 | — | 0.796 | 6.470 eV |
| ▸ | S46 | — | 0.000 | 6.473 eV |
| ▸ | S47 | — | 0.000 | 6.513 eV |
| ▸ | S48 | — | 0.475 | 6.558 eV |
| ▸ | S49 | — | 0.043 | 6.566 eV |
| ▸ | S50 | — | 0.000 | 6.645 eV |
| ▸ | S51 | — | 0.000 | 6.658 eV |
| ▸ | S52 | — | 0.000 | 6.662 eV |
| ▸ | S53 | — | 0.000 | 6.679 eV |
| ▸ | S54 | — | 0.000 | 6.732 eV |
| ▸ | S55 | — | 0.000 | 6.738 eV |
| ▸ | S56 | — | 0.102 | 6.752 eV |
| ▸ | S57 | — | 0.000 | 6.756 eV |
| ▸ | S58 | — | 0.131 | 6.783 eV |
| ▸ | S59 | — | 0.000 | 6.841 eV |
| ▸ | S60 | — | 0.000 | 6.851 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39600.29
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 13:41:51
Added 2026-09-14 09:05:10
Legacy ID None
System
Full Name Dinaphtho[1,3-cd:1',2',3'-lm]perylene-9,18-dione
Short Name isoviolanthrone
PubChem CID 67189
Formula C34H16O2
Mass 456.5 u
Point Group C1
Orientation xz
Aliases
Benzo[rst]phenanthro[10,1,2-cde]pentaphene-9,18-dione
Dinaphtho(1,2,3-cd:1',2',3'-lm)perylene-9,18-dione
Isothrene
Izodibenzantron
nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,21,23,25,28,31-hexadecaene-12,27-dione
nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-dione
Vat Violet 10
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 |
|---|---|---|---|---|---|---|---|
| 2053 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix