TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.046 | 3.581 eV |
| ▸ | S2 | A' | 0.101 | 3.941 eV |
| ▸ | S3 | A" | 0.000 | 4.121 eV |
| ▸ | S4 | A" | 0.000 | 4.225 eV |
| ▸ | S5 | A' | 0.483 | 4.588 eV |
| ▸ | S6 | A" | 0.000 | 4.632 eV |
| ▸ | S7 | A' | 0.095 | 4.771 eV |
| ▸ | S8 | A" | 0.000 | 4.813 eV |
| ▸ | S9 | A' | 0.199 | 5.053 eV |
| ▸ | S10 | A" | 0.000 | 5.354 eV |
| ▸ | S11 | A' | 0.201 | 5.409 eV |
| ▸ | S12 | A' | 0.204 | 5.573 eV |
| ▸ | S13 | A' | 0.035 | 5.749 eV |
| ▸ | S14 | A" | 0.000 | 5.891 eV |
| ▸ | S15 | A' | 0.026 | 5.922 eV |
| ▸ | S16 | A' | 0.083 | 6.011 eV |
| ▸ | S17 | A" | 0.000 | 6.099 eV |
| ▸ | S18 | A' | 0.286 | 6.234 eV |
| ▸ | S19 | A' | 0.386 | 6.401 eV |
| ▸ | S20 | A" | 0.000 | 6.547 eV |
| ▸ | S21 | A' | 0.264 | 6.568 eV |
| ▸ | S22 | A' | 0.523 | 6.634 eV |
| ▸ | S23 | A' | 0.296 | 6.709 eV |
| ▸ | S24 | A' | 0.042 | 6.939 eV |
| ▸ | S25 | A' | 0.320 | 6.942 eV |
| ▸ | S26 | A" | 0.000 | 6.972 eV |
| ▸ | S27 | A" | 0.001 | 7.090 eV |
| ▸ | S28 | A" | 0.000 | 7.142 eV |
| ▸ | S29 | A' | 0.001 | 7.233 eV |
| ▸ | S30 | A' | 0.229 | 7.357 eV |
| ▸ | S31 | A" | 0.000 | 7.422 eV |
| ▸ | S32 | A' | 0.313 | 7.544 eV |
| ▸ | S33 | A" | 0.000 | 7.550 eV |
| ▸ | S34 | A" | 0.001 | 7.575 eV |
| ▸ | S35 | A" | 0.000 | 7.614 eV |
| ▸ | S36 | A' | 0.058 | 7.647 eV |
| ▸ | S37 | A" | 0.000 | 7.668 eV |
| ▸ | S38 | A" | 0.000 | 7.776 eV |
| ▸ | S39 | A' | 0.018 | 7.827 eV |
| ▸ | S40 | A" | 0.000 | 7.846 eV |
| ▸ | S41 | A" | 0.001 | 7.857 eV |
| ▸ | S42 | A" | 0.004 | 7.954 eV |
| ▸ | S43 | A' | 0.040 | 8.016 eV |
| ▸ | S44 | A" | 0.000 | 8.061 eV |
| ▸ | S45 | A" | 0.000 | 8.099 eV |
| ▸ | S46 | A' | 0.050 | 8.120 eV |
| ▸ | S47 | A' | 0.008 | 8.155 eV |
| ▸ | S48 | A" | 0.002 | 8.194 eV |
| ▸ | S49 | A" | 0.000 | 8.232 eV |
| ▸ | S50 | A" | 0.001 | 8.252 eV |
| ▸ | S51 | A' | 0.014 | 8.288 eV |
| ▸ | S52 | A" | 0.001 | 8.315 eV |
| ▸ | S53 | A' | 0.143 | 8.341 eV |
| ▸ | S54 | A' | 0.215 | 8.392 eV |
| ▸ | S55 | A" | 0.002 | 8.425 eV |
| ▸ | S56 | A' | 0.020 | 8.434 eV |
| ▸ | S57 | A" | 0.002 | 8.460 eV |
| ▸ | S58 | A" | 0.000 | 8.493 eV |
| ▸ | S59 | A' | 0.172 | 8.500 eV |
| ▸ | S60 | A" | 0.000 | 8.515 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29354.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:53:50
Added 2026-09-10 20:26:35
Legacy ID None
System
Full Name 11H-2,5,11-triaza-benzo[a]trindene-1,3,4,6-tetraone
Short Name CID10086414
PubChem CID 10086414
Formula C16H7N3O4
Mass 305.2 u
Point Group Cs
Orientation xy
Aliases 4,9,19-triazapentacyclo[10.7.0.0^{2,6}.0^{7,11}.0^{13,18}]nonadeca-1,6,11,13,15,17-hexaene-3,5,8,10-tetrone
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 |
|---|---|---|---|---|---|---|---|
| 1454 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix