TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.143 | 2.727 eV |
| ▸ | S2 | — | 0.029 | 3.479 eV |
| ▸ | S3 | — | 0.040 | 3.516 eV |
| ▸ | S4 | — | 0.007 | 3.673 eV |
| ▸ | S5 | — | 0.017 | 3.884 eV |
| ▸ | S6 | — | 0.064 | 3.892 eV |
| ▸ | S7 | — | 0.096 | 4.313 eV |
| ▸ | S8 | — | 0.156 | 4.396 eV |
| ▸ | S9 | — | 0.003 | 4.461 eV |
| ▸ | S10 | — | 0.006 | 4.568 eV |
| ▸ | S11 | — | 0.437 | 4.603 eV |
| ▸ | S12 | — | 0.025 | 4.704 eV |
| ▸ | S13 | — | 0.056 | 4.791 eV |
| ▸ | S14 | — | 0.017 | 4.890 eV |
| ▸ | S15 | — | 0.044 | 4.917 eV |
| ▸ | S16 | — | 0.003 | 5.019 eV |
| ▸ | S17 | — | 0.026 | 5.065 eV |
| ▸ | S18 | — | 0.032 | 5.113 eV |
| ▸ | S19 | — | 0.041 | 5.139 eV |
| ▸ | S20 | — | 0.047 | 5.175 eV |
| ▸ | S21 | — | 0.066 | 5.253 eV |
| ▸ | S22 | — | 0.344 | 5.340 eV |
| ▸ | S23 | — | 0.168 | 5.407 eV |
| ▸ | S24 | — | 0.041 | 5.465 eV |
| ▸ | S25 | — | 0.014 | 5.518 eV |
| ▸ | S26 | — | 0.028 | 5.566 eV |
| ▸ | S27 | — | 0.007 | 5.601 eV |
| ▸ | S28 | — | 0.019 | 5.619 eV |
| ▸ | S29 | — | 0.030 | 5.654 eV |
| ▸ | S30 | — | 0.018 | 5.711 eV |
| ▸ | S31 | — | 0.033 | 5.797 eV |
| ▸ | S32 | — | 0.043 | 5.810 eV |
| ▸ | S33 | — | 0.033 | 5.845 eV |
| ▸ | S34 | — | 0.169 | 5.902 eV |
| ▸ | S35 | — | 0.057 | 5.948 eV |
| ▸ | S36 | — | 0.005 | 5.977 eV |
| ▸ | S37 | — | 0.089 | 6.049 eV |
| ▸ | S38 | — | 0.034 | 6.103 eV |
| ▸ | S39 | — | 0.005 | 6.121 eV |
| ▸ | S40 | — | 0.019 | 6.150 eV |
| ▸ | S41 | — | 0.074 | 6.198 eV |
| ▸ | S42 | — | 0.092 | 6.240 eV |
| ▸ | S43 | — | 0.055 | 6.258 eV |
| ▸ | S44 | — | 0.138 | 6.336 eV |
| ▸ | S45 | — | 0.059 | 6.369 eV |
| ▸ | S46 | — | 0.078 | 6.398 eV |
| ▸ | S47 | — | 0.004 | 6.431 eV |
| ▸ | S48 | — | 0.024 | 6.450 eV |
| ▸ | S49 | — | 0.057 | 6.552 eV |
| ▸ | S50 | — | 0.071 | 6.570 eV |
| ▸ | S51 | — | 0.012 | 6.608 eV |
| ▸ | S52 | — | 0.011 | 6.637 eV |
| ▸ | S53 | — | 0.007 | 6.661 eV |
| ▸ | S54 | — | 0.020 | 6.668 eV |
| ▸ | S55 | — | 0.017 | 6.701 eV |
| ▸ | S56 | — | 0.017 | 6.722 eV |
| ▸ | S57 | — | 0.006 | 6.729 eV |
| ▸ | S58 | — | 0.008 | 6.783 eV |
| ▸ | S59 | — | 0.006 | 6.819 eV |
| ▸ | S60 | — | 0.020 | 6.841 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43867.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:55:10
Added 2026-09-14 07:48:03
Legacy ID None
System
Full Name (2E)-2-[3-oxo-1-(pyrazine-2-carbonyl)indol-2-ylidene]-1-(pyridine-3-carbonyl)indol-3-one
Short Name CID166909707
PubChem CID 166909707
Formula C27H15N5O4
Mass 473.4 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 |
|---|---|---|---|---|---|---|---|
| 1890 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix