TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.273 | 2.771 eV |
| ▸ | S2 | — | 1.409 | 3.028 eV |
| ▸ | S3 | — | 0.000 | 3.304 eV |
| ▸ | S4 | — | 0.066 | 3.369 eV |
| ▸ | S5 | — | 0.000 | 3.654 eV |
| ▸ | S6 | — | 0.027 | 3.753 eV |
| ▸ | S7 | — | 0.001 | 3.774 eV |
| ▸ | S8 | — | 0.011 | 3.916 eV |
| ▸ | S9 | — | 0.000 | 4.097 eV |
| ▸ | S10 | — | 0.003 | 4.160 eV |
| ▸ | S11 | — | 0.013 | 4.285 eV |
| ▸ | S12 | — | 0.050 | 4.326 eV |
| ▸ | S13 | — | 0.475 | 4.390 eV |
| ▸ | S14 | — | 0.063 | 4.568 eV |
| ▸ | S15 | — | 0.087 | 4.676 eV |
| ▸ | S16 | — | 0.350 | 4.721 eV |
| ▸ | S17 | — | 0.117 | 4.770 eV |
| ▸ | S18 | — | 0.011 | 4.894 eV |
| ▸ | S19 | — | 0.044 | 5.106 eV |
| ▸ | S20 | — | 0.007 | 5.119 eV |
| ▸ | S21 | — | 0.028 | 5.155 eV |
| ▸ | S22 | — | 0.300 | 5.241 eV |
| ▸ | S23 | — | 0.056 | 5.285 eV |
| ▸ | S24 | — | 0.335 | 5.297 eV |
| ▸ | S25 | — | 0.076 | 5.339 eV |
| ▸ | S26 | — | 0.034 | 5.561 eV |
| ▸ | S27 | — | 0.259 | 5.607 eV |
| ▸ | S28 | — | 0.305 | 5.661 eV |
| ▸ | S29 | — | 0.356 | 5.743 eV |
| ▸ | S30 | — | 0.897 | 5.806 eV |
| ▸ | S31 | — | 0.053 | 5.832 eV |
| ▸ | S32 | — | 0.012 | 5.839 eV |
| ▸ | S33 | — | 0.024 | 5.913 eV |
| ▸ | S34 | — | 0.085 | 5.935 eV |
| ▸ | S35 | — | 0.019 | 6.026 eV |
| ▸ | S36 | — | 0.000 | 6.054 eV |
| ▸ | S37 | — | 0.007 | 6.098 eV |
| ▸ | S38 | — | 0.000 | 6.197 eV |
| ▸ | S39 | — | 0.016 | 6.218 eV |
| ▸ | S40 | — | 0.030 | 6.238 eV |
| ▸ | S41 | — | 0.037 | 6.292 eV |
| ▸ | S42 | — | 0.003 | 6.295 eV |
| ▸ | S43 | — | 0.000 | 6.308 eV |
| ▸ | S44 | — | 0.002 | 6.330 eV |
| ▸ | S45 | — | 0.023 | 6.364 eV |
| ▸ | S46 | — | 0.165 | 6.420 eV |
| ▸ | S47 | — | 0.086 | 6.483 eV |
| ▸ | S48 | — | 0.025 | 6.491 eV |
| ▸ | S49 | — | 0.025 | 6.517 eV |
| ▸ | S50 | — | 0.000 | 6.538 eV |
| ▸ | S51 | — | 0.144 | 6.579 eV |
| ▸ | S52 | — | 0.037 | 6.596 eV |
| ▸ | S53 | — | 0.012 | 6.604 eV |
| ▸ | S54 | — | 0.016 | 6.621 eV |
| ▸ | S55 | — | 0.012 | 6.642 eV |
| ▸ | S56 | — | 0.012 | 6.693 eV |
| ▸ | S57 | — | 0.000 | 6.721 eV |
| ▸ | S58 | — | 0.002 | 6.723 eV |
| ▸ | S59 | — | 0.205 | 6.737 eV |
| ▸ | S60 | — | 0.077 | 6.775 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -49684.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:27:07
Added 2026-09-15 09:48:00
Legacy ID None
System
Full Name (2E)-6-([1,4]benzoxazino[2,3-b]phenoxazin-3-yl)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one
Short Name CID159449380
PubChem CID 159449380
Formula C34H18N4O4
Mass 546.5 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2258 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix