TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.335 | 2.635 eV |
| ▸ | S2 | A | 0.001 | 3.268 eV |
| ▸ | S3 | B | 0.098 | 3.406 eV |
| ▸ | S4 | A | 0.000 | 3.694 eV |
| ▸ | S5 | A | 0.009 | 4.161 eV |
| ▸ | S6 | B | 0.529 | 4.573 eV |
| ▸ | S7 | B | 0.285 | 4.704 eV |
| ▸ | S8 | A | 0.001 | 4.930 eV |
| ▸ | S9 | B | 0.413 | 5.186 eV |
| ▸ | S10 | B | 0.035 | 5.477 eV |
| ▸ | S11 | A | 0.019 | 5.585 eV |
| ▸ | S12 | A | 0.025 | 5.890 eV |
| ▸ | S13 | A | 0.001 | 5.926 eV |
| ▸ | S14 | B | 0.275 | 6.018 eV |
| ▸ | S15 | A | 0.001 | 6.080 eV |
| ▸ | S16 | B | 0.121 | 6.163 eV |
| ▸ | S17 | B | 0.060 | 6.507 eV |
| ▸ | S18 | A | 0.001 | 6.517 eV |
| ▸ | S19 | A | 0.005 | 6.555 eV |
| ▸ | S20 | B | 0.005 | 6.639 eV |
| ▸ | S21 | B | 0.020 | 6.687 eV |
| ▸ | S22 | A | 0.001 | 6.863 eV |
| ▸ | S23 | A | 0.000 | 6.931 eV |
| ▸ | S24 | A | 0.002 | 6.955 eV |
| ▸ | S25 | B | 0.012 | 6.956 eV |
| ▸ | S26 | B | 0.027 | 6.989 eV |
| ▸ | S27 | A | 0.009 | 7.021 eV |
| ▸ | S28 | B | 0.027 | 7.042 eV |
| ▸ | S29 | B | 0.386 | 7.087 eV |
| ▸ | S30 | A | 0.003 | 7.138 eV |
| ▸ | S31 | B | 0.403 | 7.140 eV |
| ▸ | S32 | B | 0.232 | 7.213 eV |
| ▸ | S33 | A | 0.024 | 7.310 eV |
| ▸ | S34 | B | 0.106 | 7.388 eV |
| ▸ | S35 | B | 0.003 | 7.441 eV |
| ▸ | S36 | A | 0.022 | 7.460 eV |
| ▸ | S37 | A | 0.002 | 7.543 eV |
| ▸ | S38 | B | 0.004 | 7.549 eV |
| ▸ | S39 | A | 0.019 | 7.586 eV |
| ▸ | S40 | B | 0.009 | 7.609 eV |
| ▸ | S41 | A | 0.001 | 7.719 eV |
| ▸ | S42 | B | 0.034 | 7.729 eV |
| ▸ | S43 | A | 0.012 | 7.776 eV |
| ▸ | S44 | B | 0.003 | 7.855 eV |
| ▸ | S45 | A | 0.012 | 7.883 eV |
| ▸ | S46 | B | 0.193 | 7.938 eV |
| ▸ | S47 | A | 0.000 | 7.940 eV |
| ▸ | S48 | A | 0.020 | 7.983 eV |
| ▸ | S49 | A | 0.001 | 8.005 eV |
| ▸ | S50 | B | 0.221 | 8.026 eV |
| ▸ | S51 | A | 0.000 | 8.049 eV |
| ▸ | S52 | B | 0.096 | 8.061 eV |
| ▸ | S53 | B | 0.183 | 8.065 eV |
| ▸ | S54 | B | 0.054 | 8.102 eV |
| ▸ | S55 | A | 0.004 | 8.122 eV |
| ▸ | S56 | B | 0.142 | 8.153 eV |
| ▸ | S57 | A | 0.008 | 8.167 eV |
| ▸ | S58 | A | 0.010 | 8.255 eV |
| ▸ | S59 | B | 0.225 | 8.256 eV |
| ▸ | S60 | B | 0.208 | 8.272 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25955.67
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:18:31
Added 2026-09-10 20:50:07
Legacy ID None
System
Full Name (2E)-1-methyl-2-(1-methyl-3-oxoindol-2-ylidene)indol-3-one
Short Name CID5378349
PubChem CID 5378349
Formula C18H14N2O2
Mass 290.3 u
Point Group C2
Orientation xy
Aliases N,N'-Dimethyl-indigo
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 |
|---|---|---|---|---|---|---|---|
| 1540 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix