TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.342 | 2.633 eV |
| ▸ | S2 | — | 0.000 | 3.393 eV |
| ▸ | S3 | — | 0.001 | 3.461 eV |
| ▸ | S4 | — | 0.020 | 3.536 eV |
| ▸ | S5 | — | 0.075 | 3.650 eV |
| ▸ | S6 | — | 0.001 | 3.800 eV |
| ▸ | S7 | — | 0.022 | 3.818 eV |
| ▸ | S8 | — | 0.017 | 3.947 eV |
| ▸ | S9 | — | 0.056 | 4.055 eV |
| ▸ | S10 | — | 0.047 | 4.110 eV |
| ▸ | S11 | — | 0.001 | 4.145 eV |
| ▸ | S12 | — | 0.049 | 4.309 eV |
| ▸ | S13 | — | 0.003 | 4.346 eV |
| ▸ | S14 | — | 0.034 | 4.427 eV |
| ▸ | S15 | — | 0.000 | 4.551 eV |
| ▸ | S16 | — | 0.002 | 4.611 eV |
| ▸ | S17 | — | 0.001 | 4.642 eV |
| ▸ | S18 | — | 0.000 | 4.719 eV |
| ▸ | S19 | — | 0.019 | 4.759 eV |
| ▸ | S20 | — | 0.059 | 4.951 eV |
| ▸ | S21 | — | 0.018 | 5.143 eV |
| ▸ | S22 | — | 0.225 | 5.188 eV |
| ▸ | S23 | — | 0.048 | 5.240 eV |
| ▸ | S24 | — | 0.082 | 5.262 eV |
| ▸ | S25 | — | 0.011 | 5.279 eV |
| ▸ | S26 | — | 0.211 | 5.340 eV |
| ▸ | S27 | — | 0.222 | 5.354 eV |
| ▸ | S28 | — | 0.165 | 5.377 eV |
| ▸ | S29 | — | 0.188 | 5.443 eV |
| ▸ | S30 | — | 0.393 | 5.511 eV |
| ▸ | S31 | — | 0.017 | 5.564 eV |
| ▸ | S32 | — | 0.135 | 5.572 eV |
| ▸ | S33 | — | 0.070 | 5.615 eV |
| ▸ | S34 | — | 0.035 | 5.624 eV |
| ▸ | S35 | — | 0.023 | 5.666 eV |
| ▸ | S36 | — | 0.001 | 5.714 eV |
| ▸ | S37 | — | 0.006 | 5.740 eV |
| ▸ | S38 | — | 0.180 | 5.799 eV |
| ▸ | S39 | — | 0.103 | 5.827 eV |
| ▸ | S40 | — | 0.309 | 5.892 eV |
| ▸ | S41 | — | 0.093 | 5.908 eV |
| ▸ | S42 | — | 0.084 | 5.919 eV |
| ▸ | S43 | — | 0.048 | 5.940 eV |
| ▸ | S44 | — | 0.244 | 5.967 eV |
| ▸ | S45 | — | 0.014 | 5.968 eV |
| ▸ | S46 | — | 0.058 | 6.012 eV |
| ▸ | S47 | — | 0.006 | 6.061 eV |
| ▸ | S48 | — | 0.018 | 6.079 eV |
| ▸ | S49 | — | 0.190 | 6.115 eV |
| ▸ | S50 | — | 0.110 | 6.167 eV |
| ▸ | S51 | — | 0.008 | 6.203 eV |
| ▸ | S52 | — | 0.013 | 6.229 eV |
| ▸ | S53 | — | 0.142 | 6.264 eV |
| ▸ | S54 | — | 0.049 | 6.272 eV |
| ▸ | S55 | — | 0.004 | 6.279 eV |
| ▸ | S56 | — | 0.020 | 6.295 eV |
| ▸ | S57 | — | 0.040 | 6.302 eV |
| ▸ | S58 | — | 0.025 | 6.312 eV |
| ▸ | S59 | — | 0.008 | 6.348 eV |
| ▸ | S60 | — | 0.150 | 6.380 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50730.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:30:10
Added 2026-09-15 11:33:19
Legacy ID None
System
Full Name Dinitroviolanthrene-5,10-dione
Short Name dinitroviolanthrene-5,10-dione
PubChem CID 57376709
Formula C34H14N2O6
Mass 546.5 u
Point Group C1
Orientation xy
Aliases 7,8-dinitrononacyclo[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(11),7,9,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
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 |
|---|---|---|---|---|---|---|---|
| 2365 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix