TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 1.350 | 2.635 eV |
| ▸ | S2 | A" | 0.000 | 3.414 eV |
| ▸ | S3 | A" | 0.000 | 3.417 eV |
| ▸ | S4 | A' | 0.003 | 3.614 eV |
| ▸ | S5 | A' | 0.060 | 3.660 eV |
| ▸ | S6 | A' | 0.001 | 3.807 eV |
| ▸ | S7 | A' | 0.013 | 3.877 eV |
| ▸ | S8 | A' | 0.109 | 4.055 eV |
| ▸ | S9 | A" | 0.000 | 4.066 eV |
| ▸ | S10 | A' | 0.030 | 4.108 eV |
| ▸ | S11 | A' | 0.054 | 4.282 eV |
| ▸ | S12 | A' | 0.029 | 4.449 eV |
| ▸ | S13 | A' | 0.012 | 4.552 eV |
| ▸ | S14 | A" | 0.000 | 4.558 eV |
| ▸ | S15 | A' | 0.018 | 4.712 eV |
| ▸ | S16 | A' | 0.031 | 4.744 eV |
| ▸ | S17 | A' | 0.031 | 4.962 eV |
| ▸ | S18 | A' | 0.124 | 5.124 eV |
| ▸ | S19 | A' | 0.191 | 5.202 eV |
| ▸ | S20 | A" | 0.000 | 5.280 eV |
| ▸ | S21 | A" | 0.000 | 5.315 eV |
| ▸ | S22 | A' | 0.358 | 5.391 eV |
| ▸ | S23 | A' | 0.045 | 5.401 eV |
| ▸ | S24 | A' | 0.079 | 5.423 eV |
| ▸ | S25 | A' | 0.354 | 5.448 eV |
| ▸ | S26 | A' | 0.265 | 5.481 eV |
| ▸ | S27 | A' | 0.430 | 5.573 eV |
| ▸ | S28 | A' | 0.174 | 5.616 eV |
| ▸ | S29 | A" | 0.000 | 5.647 eV |
| ▸ | S30 | A' | 0.045 | 5.695 eV |
| ▸ | S31 | A' | 0.059 | 5.740 eV |
| ▸ | S32 | A" | 0.000 | 5.791 eV |
| ▸ | S33 | A' | 0.175 | 5.806 eV |
| ▸ | S34 | A' | 0.244 | 5.848 eV |
| ▸ | S35 | A' | 0.268 | 5.898 eV |
| ▸ | S36 | A' | 0.223 | 5.946 eV |
| ▸ | S37 | A" | 0.000 | 5.953 eV |
| ▸ | S38 | A" | 0.000 | 5.973 eV |
| ▸ | S39 | A' | 0.156 | 5.998 eV |
| ▸ | S40 | A' | 0.189 | 6.070 eV |
| ▸ | S41 | A' | 0.204 | 6.097 eV |
| ▸ | S42 | A' | 0.157 | 6.143 eV |
| ▸ | S43 | A' | 0.046 | 6.191 eV |
| ▸ | S44 | A" | 0.000 | 6.233 eV |
| ▸ | S45 | A' | 0.001 | 6.296 eV |
| ▸ | S46 | A" | 0.000 | 6.314 eV |
| ▸ | S47 | A' | 0.163 | 6.324 eV |
| ▸ | S48 | A" | 0.000 | 6.347 eV |
| ▸ | S49 | A' | 0.007 | 6.378 eV |
| ▸ | S50 | A" | 0.000 | 6.390 eV |
| ▸ | S51 | A' | 0.044 | 6.429 eV |
| ▸ | S52 | A' | 0.198 | 6.461 eV |
| ▸ | S53 | A" | 0.000 | 6.471 eV |
| ▸ | S54 | A' | 0.377 | 6.485 eV |
| ▸ | S55 | A' | 0.163 | 6.506 eV |
| ▸ | S56 | A' | 0.414 | 6.557 eV |
| ▸ | S57 | A" | 0.000 | 6.561 eV |
| ▸ | S58 | A' | 0.310 | 6.575 eV |
| ▸ | S59 | A" | 0.000 | 6.577 eV |
| ▸ | S60 | A' | 0.038 | 6.617 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45165.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:32:36
Added 2026-09-15 07:51:46
Legacy ID None
System
Full Name 2-Nitroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
Short Name CID105263
PubChem CID 105263
Formula C34H15NO4
Mass 501.5 u
Point Group Cs
Orientation xy
Aliases
8-nitrononacyclo[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
Violanthrone, nitro-
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 |
|---|---|---|---|---|---|---|---|
| 2130 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix