TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.143 | 2.725 eV |
| ▸ | S2 | — | 0.003 | 3.494 eV |
| ▸ | S3 | — | 0.094 | 3.522 eV |
| ▸ | S4 | — | 0.000 | 3.659 eV |
| ▸ | S5 | — | 0.152 | 4.290 eV |
| ▸ | S6 | — | 0.022 | 4.348 eV |
| ▸ | S7 | — | 0.090 | 4.424 eV |
| ▸ | S8 | — | 0.083 | 4.452 eV |
| ▸ | S9 | — | 0.007 | 4.579 eV |
| ▸ | S10 | — | 0.406 | 4.620 eV |
| ▸ | S11 | — | 0.001 | 4.805 eV |
| ▸ | S12 | — | 0.060 | 4.849 eV |
| ▸ | S13 | — | 0.077 | 4.894 eV |
| ▸ | S14 | — | 0.007 | 4.962 eV |
| ▸ | S15 | — | 0.001 | 5.091 eV |
| ▸ | S16 | — | 0.037 | 5.101 eV |
| ▸ | S17 | — | 0.046 | 5.116 eV |
| ▸ | S18 | — | 0.031 | 5.190 eV |
| ▸ | S19 | — | 0.096 | 5.223 eV |
| ▸ | S20 | — | 0.075 | 5.247 eV |
| ▸ | S21 | — | 0.231 | 5.413 eV |
| ▸ | S22 | — | 0.043 | 5.460 eV |
| ▸ | S23 | — | 0.027 | 5.513 eV |
| ▸ | S24 | — | 0.012 | 5.580 eV |
| ▸ | S25 | — | 0.049 | 5.617 eV |
| ▸ | S26 | — | 0.008 | 5.635 eV |
| ▸ | S27 | — | 0.009 | 5.684 eV |
| ▸ | S28 | — | 0.001 | 5.698 eV |
| ▸ | S29 | — | 0.054 | 5.750 eV |
| ▸ | S30 | — | 0.152 | 5.847 eV |
| ▸ | S31 | — | 0.006 | 5.855 eV |
| ▸ | S32 | — | 0.198 | 5.892 eV |
| ▸ | S33 | — | 0.005 | 5.925 eV |
| ▸ | S34 | — | 0.015 | 5.976 eV |
| ▸ | S35 | — | 0.000 | 6.002 eV |
| ▸ | S36 | — | 0.026 | 6.030 eV |
| ▸ | S37 | — | 0.073 | 6.078 eV |
| ▸ | S38 | — | 0.093 | 6.145 eV |
| ▸ | S39 | — | 0.026 | 6.238 eV |
| ▸ | S40 | — | 0.023 | 6.312 eV |
| ▸ | S41 | — | 0.305 | 6.326 eV |
| ▸ | S42 | — | 0.089 | 6.371 eV |
| ▸ | S43 | — | 0.003 | 6.474 eV |
| ▸ | S44 | — | 0.127 | 6.540 eV |
| ▸ | S45 | — | 0.007 | 6.563 eV |
| ▸ | S46 | — | 0.002 | 6.621 eV |
| ▸ | S47 | — | 0.001 | 6.658 eV |
| ▸ | S48 | — | 0.003 | 6.680 eV |
| ▸ | S49 | — | 0.053 | 6.693 eV |
| ▸ | S50 | — | 0.011 | 6.703 eV |
| ▸ | S51 | — | 0.066 | 6.746 eV |
| ▸ | S52 | — | 0.031 | 6.748 eV |
| ▸ | S53 | — | 0.004 | 6.783 eV |
| ▸ | S54 | — | 0.001 | 6.824 eV |
| ▸ | S55 | — | 0.021 | 6.837 eV |
| ▸ | S56 | — | 0.029 | 6.865 eV |
| ▸ | S57 | — | 0.072 | 6.908 eV |
| ▸ | S58 | — | 0.007 | 6.944 eV |
| ▸ | S59 | — | 0.003 | 6.968 eV |
| ▸ | S60 | — | 0.021 | 7.009 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43430.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:52:06
Added 2026-09-14 07:27:05
Legacy ID None
System
Full Name (2E)-2-[3-oxo-1-(pyridine-3-carbonyl)indol-2-ylidene]-1-(pyridine-3-carbonyl)indol-3-one
Short Name CID13352758
PubChem CID 13352758
Formula C28H16N4O4
Mass 472.5 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1849 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix