TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.147 | 2.720 eV |
| ▸ | S2 | — | 0.026 | 3.477 eV |
| ▸ | S3 | — | 0.072 | 3.523 eV |
| ▸ | S4 | — | 0.000 | 3.654 eV |
| ▸ | S5 | — | 0.155 | 4.300 eV |
| ▸ | S6 | — | 0.084 | 4.378 eV |
| ▸ | S7 | — | 0.080 | 4.475 eV |
| ▸ | S8 | — | 0.081 | 4.482 eV |
| ▸ | S9 | — | 0.005 | 4.569 eV |
| ▸ | S10 | — | 0.365 | 4.664 eV |
| ▸ | S11 | — | 0.002 | 4.803 eV |
| ▸ | S12 | — | 0.074 | 4.846 eV |
| ▸ | S13 | — | 0.071 | 4.927 eV |
| ▸ | S14 | — | 0.005 | 4.953 eV |
| ▸ | S15 | — | 0.008 | 5.041 eV |
| ▸ | S16 | — | 0.000 | 5.105 eV |
| ▸ | S17 | — | 0.014 | 5.196 eV |
| ▸ | S18 | — | 0.080 | 5.202 eV |
| ▸ | S19 | — | 0.188 | 5.241 eV |
| ▸ | S20 | — | 0.050 | 5.415 eV |
| ▸ | S21 | — | 0.197 | 5.432 eV |
| ▸ | S22 | — | 0.027 | 5.522 eV |
| ▸ | S23 | — | 0.048 | 5.617 eV |
| ▸ | S24 | — | 0.045 | 5.644 eV |
| ▸ | S25 | — | 0.069 | 5.705 eV |
| ▸ | S26 | — | 0.020 | 5.711 eV |
| ▸ | S27 | — | 0.212 | 5.807 eV |
| ▸ | S28 | — | 0.002 | 5.841 eV |
| ▸ | S29 | — | 0.102 | 5.884 eV |
| ▸ | S30 | — | 0.029 | 5.914 eV |
| ▸ | S31 | — | 0.014 | 5.970 eV |
| ▸ | S32 | — | 0.010 | 6.004 eV |
| ▸ | S33 | — | 0.013 | 6.045 eV |
| ▸ | S34 | — | 0.033 | 6.110 eV |
| ▸ | S35 | — | 0.088 | 6.125 eV |
| ▸ | S36 | — | 0.026 | 6.230 eV |
| ▸ | S37 | — | 0.003 | 6.324 eV |
| ▸ | S38 | — | 0.356 | 6.346 eV |
| ▸ | S39 | — | 0.017 | 6.382 eV |
| ▸ | S40 | — | 0.017 | 6.498 eV |
| ▸ | S41 | — | 0.114 | 6.544 eV |
| ▸ | S42 | — | 0.057 | 6.596 eV |
| ▸ | S43 | — | 0.024 | 6.642 eV |
| ▸ | S44 | — | 0.004 | 6.660 eV |
| ▸ | S45 | — | 0.018 | 6.667 eV |
| ▸ | S46 | — | 0.043 | 6.683 eV |
| ▸ | S47 | — | 0.022 | 6.701 eV |
| ▸ | S48 | — | 0.052 | 6.743 eV |
| ▸ | S49 | — | 0.042 | 6.765 eV |
| ▸ | S50 | — | 0.019 | 6.787 eV |
| ▸ | S51 | — | 0.048 | 6.815 eV |
| ▸ | S52 | — | 0.064 | 6.835 eV |
| ▸ | S53 | — | 0.015 | 6.855 eV |
| ▸ | S54 | — | 0.132 | 6.931 eV |
| ▸ | S55 | — | 0.004 | 6.947 eV |
| ▸ | S56 | — | 0.027 | 6.973 eV |
| ▸ | S57 | — | 0.083 | 6.979 eV |
| ▸ | S58 | — | 0.414 | 7.010 eV |
| ▸ | S59 | — | 0.044 | 7.042 eV |
| ▸ | S60 | — | 0.076 | 7.067 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42994.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:06:21
Added 2026-09-14 07:48:43
Legacy ID None
System
Full Name (2E)-1-benzoyl-2-[3-oxo-1-(pyridine-3-carbonyl)indol-2-ylidene]indol-3-one
Short Name CID169941676
PubChem CID 169941676
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 |
|---|---|---|---|---|---|---|---|
| 1891 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix