TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 2.833 eV |
| ▸ | S2 | A" | 0.000 | 3.514 eV |
| ▸ | S3 | A" | 0.002 | 3.668 eV |
| ▸ | S4 | A' | 0.025 | 4.062 eV |
| ▸ | S5 | A' | 0.151 | 4.270 eV |
| ▸ | S6 | A' | 0.055 | 4.412 eV |
| ▸ | S7 | A" | 0.000 | 4.502 eV |
| ▸ | S8 | A" | 0.000 | 4.931 eV |
| ▸ | S9 | A' | 0.183 | 4.966 eV |
| ▸ | S10 | A" | 0.001 | 5.149 eV |
| ▸ | S11 | A' | 0.263 | 5.435 eV |
| ▸ | S12 | A" | 0.001 | 5.442 eV |
| ▸ | S13 | A' | 0.394 | 5.525 eV |
| ▸ | S14 | A" | 0.001 | 5.593 eV |
| ▸ | S15 | A' | 0.065 | 5.654 eV |
| ▸ | S16 | A" | 0.001 | 5.774 eV |
| ▸ | S17 | A' | 0.421 | 5.928 eV |
| ▸ | S18 | A' | 0.466 | 5.947 eV |
| ▸ | S19 | A' | 0.094 | 6.121 eV |
| ▸ | S20 | A" | 0.000 | 6.259 eV |
| ▸ | S21 | A" | 0.000 | 6.338 eV |
| ▸ | S22 | A" | 0.000 | 6.480 eV |
| ▸ | S23 | A' | 0.244 | 6.484 eV |
| ▸ | S24 | A' | 0.102 | 6.524 eV |
| ▸ | S25 | A" | 0.000 | 6.533 eV |
| ▸ | S26 | A" | 0.000 | 6.708 eV |
| ▸ | S27 | A' | 0.015 | 6.721 eV |
| ▸ | S28 | A" | 0.000 | 6.835 eV |
| ▸ | S29 | A' | 0.274 | 6.850 eV |
| ▸ | S30 | A" | 0.000 | 6.927 eV |
| ▸ | S31 | A" | 0.000 | 6.950 eV |
| ▸ | S32 | A" | 0.000 | 7.047 eV |
| ▸ | S33 | A' | 0.027 | 7.094 eV |
| ▸ | S34 | A' | 0.003 | 7.102 eV |
| ▸ | S35 | A" | 0.001 | 7.188 eV |
| ▸ | S36 | A' | 0.182 | 7.207 eV |
| ▸ | S37 | A' | 0.256 | 7.279 eV |
| ▸ | S38 | A' | 0.201 | 7.336 eV |
| ▸ | S39 | A' | 0.234 | 7.446 eV |
| ▸ | S40 | A" | 0.000 | 7.495 eV |
| ▸ | S41 | A" | 0.001 | 7.620 eV |
| ▸ | S42 | A' | 0.112 | 7.695 eV |
| ▸ | S43 | A" | 0.000 | 7.695 eV |
| ▸ | S44 | A" | 0.000 | 7.737 eV |
| ▸ | S45 | A' | 0.223 | 7.789 eV |
| ▸ | S46 | A" | 0.000 | 7.839 eV |
| ▸ | S47 | A' | 0.373 | 7.855 eV |
| ▸ | S48 | A" | 0.000 | 7.919 eV |
| ▸ | S49 | A' | 0.020 | 7.973 eV |
| ▸ | S50 | A" | 0.000 | 8.038 eV |
| ▸ | S51 | A' | 0.015 | 8.100 eV |
| ▸ | S52 | A" | 0.000 | 8.135 eV |
| ▸ | S53 | A" | 0.001 | 8.222 eV |
| ▸ | S54 | A' | 0.225 | 8.257 eV |
| ▸ | S55 | A" | 0.003 | 8.309 eV |
| ▸ | S56 | A" | 0.000 | 8.425 eV |
| ▸ | S57 | A' | 0.055 | 8.438 eV |
| ▸ | S58 | A" | 0.001 | 8.451 eV |
| ▸ | S59 | A" | 0.005 | 8.470 eV |
| ▸ | S60 | A' | 0.058 | 8.473 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23784.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:16:31
Added 2026-09-10 21:34:23
Legacy ID None
System
Full Name Naphtho[3,2-f]quinoxaline-7,12-dione
Short Name naphtho[3,2-f]quinoxaline-7,12-dione
PubChem CID 12567021
Formula C16H8N2O2
Mass 260.3 u
Point Group Cs
Orientation xy
Aliases
7,12-Dihydro-7,12-dioxoanthra[1,2-b]pyrazine
Naphtho[2,3-f]quinoxaline-7,12-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 |
|---|---|---|---|---|---|---|---|
| 1722 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix