TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.145 | 2.730 eV |
| ▸ | S2 | — | 0.033 | 3.458 eV |
| ▸ | S3 | — | 0.046 | 3.546 eV |
| ▸ | S4 | — | 0.008 | 3.695 eV |
| ▸ | S5 | — | 0.075 | 4.014 eV |
| ▸ | S6 | — | 0.084 | 4.274 eV |
| ▸ | S7 | — | 0.102 | 4.348 eV |
| ▸ | S8 | — | 0.021 | 4.560 eV |
| ▸ | S9 | — | 0.194 | 4.604 eV |
| ▸ | S10 | — | 0.275 | 4.656 eV |
| ▸ | S11 | — | 0.004 | 4.772 eV |
| ▸ | S12 | — | 0.057 | 4.857 eV |
| ▸ | S13 | — | 0.102 | 4.926 eV |
| ▸ | S14 | — | 0.010 | 4.960 eV |
| ▸ | S15 | — | 0.004 | 5.094 eV |
| ▸ | S16 | — | 0.025 | 5.174 eV |
| ▸ | S17 | — | 0.077 | 5.250 eV |
| ▸ | S18 | — | 0.071 | 5.258 eV |
| ▸ | S19 | — | 0.101 | 5.326 eV |
| ▸ | S20 | — | 0.051 | 5.346 eV |
| ▸ | S21 | — | 0.030 | 5.378 eV |
| ▸ | S22 | — | 0.159 | 5.417 eV |
| ▸ | S23 | — | 0.035 | 5.507 eV |
| ▸ | S24 | — | 0.108 | 5.526 eV |
| ▸ | S25 | — | 0.038 | 5.556 eV |
| ▸ | S26 | — | 0.005 | 5.606 eV |
| ▸ | S27 | — | 0.039 | 5.653 eV |
| ▸ | S28 | — | 0.019 | 5.687 eV |
| ▸ | S29 | — | 0.082 | 5.748 eV |
| ▸ | S30 | — | 0.001 | 5.784 eV |
| ▸ | S31 | — | 0.030 | 5.859 eV |
| ▸ | S32 | — | 0.013 | 5.901 eV |
| ▸ | S33 | — | 0.010 | 5.926 eV |
| ▸ | S34 | — | 0.039 | 6.009 eV |
| ▸ | S35 | — | 0.116 | 6.055 eV |
| ▸ | S36 | — | 0.129 | 6.141 eV |
| ▸ | S37 | — | 0.096 | 6.172 eV |
| ▸ | S38 | — | 0.041 | 6.227 eV |
| ▸ | S39 | — | 0.022 | 6.262 eV |
| ▸ | S40 | — | 0.058 | 6.296 eV |
| ▸ | S41 | — | 0.087 | 6.327 eV |
| ▸ | S42 | — | 0.066 | 6.346 eV |
| ▸ | S43 | — | 0.021 | 6.421 eV |
| ▸ | S44 | — | 0.017 | 6.459 eV |
| ▸ | S45 | — | 0.018 | 6.479 eV |
| ▸ | S46 | — | 0.031 | 6.560 eV |
| ▸ | S47 | — | 0.102 | 6.580 eV |
| ▸ | S48 | — | 0.015 | 6.586 eV |
| ▸ | S49 | — | 0.076 | 6.639 eV |
| ▸ | S50 | — | 0.002 | 6.645 eV |
| ▸ | S51 | — | 0.005 | 6.675 eV |
| ▸ | S52 | — | 0.016 | 6.703 eV |
| ▸ | S53 | — | 0.060 | 6.734 eV |
| ▸ | S54 | — | 0.014 | 6.776 eV |
| ▸ | S55 | — | 0.008 | 6.800 eV |
| ▸ | S56 | — | 0.024 | 6.831 eV |
| ▸ | S57 | — | 0.012 | 6.853 eV |
| ▸ | S58 | — | 0.026 | 6.874 eV |
| ▸ | S59 | — | 0.007 | 6.935 eV |
| ▸ | S60 | — | 0.108 | 6.958 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43430.93
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:30:15
Added 2026-09-14 07:36:47
Legacy ID None
System
Full Name (2E)-2-[3-oxo-1-(pyridine-2-carbonyl)indol-2-ylidene]-1-(pyridine-2-carbonyl)indol-3-one
Short Name CID139422593
PubChem CID 139422593
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 |
|---|---|---|---|---|---|---|---|
| 1867 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix