TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.142 | 2.725 eV |
| ▸ | S2 | — | 0.028 | 3.478 eV |
| ▸ | S3 | — | 0.069 | 3.533 eV |
| ▸ | S4 | — | 0.001 | 3.659 eV |
| ▸ | S5 | — | 0.068 | 4.254 eV |
| ▸ | S6 | — | 0.198 | 4.348 eV |
| ▸ | S7 | — | 0.048 | 4.468 eV |
| ▸ | S8 | — | 0.085 | 4.481 eV |
| ▸ | S9 | — | 0.006 | 4.580 eV |
| ▸ | S10 | — | 0.305 | 4.652 eV |
| ▸ | S11 | — | 0.070 | 4.750 eV |
| ▸ | S12 | — | 0.061 | 4.821 eV |
| ▸ | S13 | — | 0.075 | 4.921 eV |
| ▸ | S14 | — | 0.008 | 4.946 eV |
| ▸ | S15 | — | 0.005 | 5.035 eV |
| ▸ | S16 | — | 0.032 | 5.128 eV |
| ▸ | S17 | — | 0.021 | 5.175 eV |
| ▸ | S18 | — | 0.167 | 5.210 eV |
| ▸ | S19 | — | 0.047 | 5.413 eV |
| ▸ | S20 | — | 0.150 | 5.432 eV |
| ▸ | S21 | — | 0.033 | 5.481 eV |
| ▸ | S22 | — | 0.067 | 5.484 eV |
| ▸ | S23 | — | 0.028 | 5.535 eV |
| ▸ | S24 | — | 0.026 | 5.643 eV |
| ▸ | S25 | — | 0.103 | 5.680 eV |
| ▸ | S26 | — | 0.004 | 5.738 eV |
| ▸ | S27 | — | 0.174 | 5.798 eV |
| ▸ | S28 | — | 0.009 | 5.840 eV |
| ▸ | S29 | — | 0.049 | 5.881 eV |
| ▸ | S30 | — | 0.013 | 5.908 eV |
| ▸ | S31 | — | 0.049 | 5.943 eV |
| ▸ | S32 | — | 0.008 | 6.031 eV |
| ▸ | S33 | — | 0.027 | 6.063 eV |
| ▸ | S34 | — | 0.050 | 6.126 eV |
| ▸ | S35 | — | 0.047 | 6.154 eV |
| ▸ | S36 | — | 0.164 | 6.277 eV |
| ▸ | S37 | — | 0.105 | 6.295 eV |
| ▸ | S38 | — | 0.051 | 6.323 eV |
| ▸ | S39 | — | 0.030 | 6.373 eV |
| ▸ | S40 | — | 0.101 | 6.451 eV |
| ▸ | S41 | — | 0.048 | 6.506 eV |
| ▸ | S42 | — | 0.029 | 6.553 eV |
| ▸ | S43 | — | 0.058 | 6.609 eV |
| ▸ | S44 | — | 0.072 | 6.628 eV |
| ▸ | S45 | — | 0.013 | 6.663 eV |
| ▸ | S46 | — | 0.021 | 6.679 eV |
| ▸ | S47 | — | 0.024 | 6.726 eV |
| ▸ | S48 | — | 0.031 | 6.747 eV |
| ▸ | S49 | — | 0.062 | 6.780 eV |
| ▸ | S50 | — | 0.009 | 6.801 eV |
| ▸ | S51 | — | 0.071 | 6.833 eV |
| ▸ | S52 | — | 0.063 | 6.850 eV |
| ▸ | S53 | — | 0.093 | 6.892 eV |
| ▸ | S54 | — | 0.047 | 6.919 eV |
| ▸ | S55 | — | 0.092 | 6.956 eV |
| ▸ | S56 | — | 0.079 | 6.974 eV |
| ▸ | S57 | — | 0.354 | 7.001 eV |
| ▸ | S58 | — | 0.274 | 7.035 eV |
| ▸ | S59 | — | 0.033 | 7.046 eV |
| ▸ | S60 | — | 0.119 | 7.053 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42994.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:00:32
Added 2026-09-14 07:49:23
Legacy ID None
System
Full Name (2E)-1-benzoyl-2-[3-oxo-1-(pyridine-4-carbonyl)indol-2-ylidene]indol-3-one
Short Name CID169941718
PubChem CID 169941718
Formula C29H17N3O4
Mass 471.5 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 |
|---|---|---|---|---|---|---|---|
| 1892 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix