TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.222 | 2.670 eV |
| ▸ | S2 | — | 0.000 | 3.402 eV |
| ▸ | S3 | — | 0.001 | 3.444 eV |
| ▸ | S4 | — | 0.045 | 3.593 eV |
| ▸ | S5 | — | 0.059 | 3.683 eV |
| ▸ | S6 | — | 0.006 | 3.787 eV |
| ▸ | S7 | — | 0.008 | 3.811 eV |
| ▸ | S8 | — | 0.046 | 4.001 eV |
| ▸ | S9 | — | 0.006 | 4.049 eV |
| ▸ | S10 | — | 0.064 | 4.137 eV |
| ▸ | S11 | — | 0.018 | 4.326 eV |
| ▸ | S12 | — | 0.046 | 4.431 eV |
| ▸ | S13 | — | 0.049 | 4.490 eV |
| ▸ | S14 | — | 0.001 | 4.585 eV |
| ▸ | S15 | — | 0.021 | 4.622 eV |
| ▸ | S16 | — | 0.004 | 4.744 eV |
| ▸ | S17 | — | 0.022 | 5.015 eV |
| ▸ | S18 | — | 0.077 | 5.114 eV |
| ▸ | S19 | — | 0.024 | 5.171 eV |
| ▸ | S20 | — | 0.013 | 5.273 eV |
| ▸ | S21 | — | 0.124 | 5.280 eV |
| ▸ | S22 | — | 0.002 | 5.334 eV |
| ▸ | S23 | — | 0.079 | 5.350 eV |
| ▸ | S24 | — | 0.379 | 5.437 eV |
| ▸ | S25 | — | 0.002 | 5.461 eV |
| ▸ | S26 | — | 1.013 | 5.471 eV |
| ▸ | S27 | — | 0.053 | 5.577 eV |
| ▸ | S28 | — | 0.174 | 5.620 eV |
| ▸ | S29 | — | 0.012 | 5.657 eV |
| ▸ | S30 | — | 0.013 | 5.673 eV |
| ▸ | S31 | — | 0.031 | 5.706 eV |
| ▸ | S32 | — | 0.050 | 5.733 eV |
| ▸ | S33 | — | 0.139 | 5.824 eV |
| ▸ | S34 | — | 0.004 | 5.879 eV |
| ▸ | S35 | — | 0.018 | 5.901 eV |
| ▸ | S36 | — | 0.200 | 5.941 eV |
| ▸ | S37 | — | 0.106 | 5.945 eV |
| ▸ | S38 | — | 0.097 | 5.980 eV |
| ▸ | S39 | — | 0.139 | 5.983 eV |
| ▸ | S40 | — | 0.027 | 5.994 eV |
| ▸ | S41 | — | 0.000 | 6.001 eV |
| ▸ | S42 | — | 0.048 | 6.050 eV |
| ▸ | S43 | — | 0.086 | 6.087 eV |
| ▸ | S44 | — | 0.327 | 6.089 eV |
| ▸ | S45 | — | 0.009 | 6.109 eV |
| ▸ | S46 | — | 0.011 | 6.130 eV |
| ▸ | S47 | — | 0.011 | 6.137 eV |
| ▸ | S48 | — | 0.073 | 6.200 eV |
| ▸ | S49 | — | 0.354 | 6.245 eV |
| ▸ | S50 | — | 0.416 | 6.264 eV |
| ▸ | S51 | — | 0.077 | 6.307 eV |
| ▸ | S52 | — | 0.001 | 6.364 eV |
| ▸ | S53 | — | 0.048 | 6.389 eV |
| ▸ | S54 | — | 0.312 | 6.398 eV |
| ▸ | S55 | — | 0.036 | 6.417 eV |
| ▸ | S56 | — | 0.176 | 6.444 eV |
| ▸ | S57 | — | 0.019 | 6.520 eV |
| ▸ | S58 | — | 0.068 | 6.531 eV |
| ▸ | S59 | — | 0.147 | 6.571 eV |
| ▸ | S60 | — | 0.055 | 6.588 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -45165.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:36:24
Added 2026-09-15 07:21:58
Legacy ID None
System
Full Name 16-Nitroviolanthrene-5,10-dione
Short Name 16-nitroviolanthrone
PubChem CID 67187
Formula C34H15NO4
Mass 501.5 u
Point Group C1
Orientation xz
Aliases
16-nitroanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
30-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(30),2,4,6,8,10,13,15,17(31),18,20(32),22,24,26,28,33-hexadecaene-12,21-dione
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 16-nitro-
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16-nitro-
Indanthrene Black BBN
NITHRON
NITROANTHRA(9,1,2-CDE)BENZO(RST)PENTAPHENE-5,10-DIONE, 16-
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 |
|---|---|---|---|---|---|---|---|
| 2095 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix