TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.226 | 2.648 eV |
| ▸ | S2 | B | 0.060 | 3.227 eV |
| ▸ | S3 | A | 0.001 | 3.334 eV |
| ▸ | S4 | A | 0.001 | 3.652 eV |
| ▸ | S5 | A | 0.050 | 4.135 eV |
| ▸ | S6 | B | 0.056 | 4.179 eV |
| ▸ | S7 | A | 0.001 | 4.200 eV |
| ▸ | S8 | B | 0.019 | 4.213 eV |
| ▸ | S9 | A | 0.003 | 4.289 eV |
| ▸ | S10 | B | 0.146 | 4.359 eV |
| ▸ | S11 | A | 0.007 | 4.425 eV |
| ▸ | S12 | B | 0.337 | 4.651 eV |
| ▸ | S13 | B | 0.000 | 4.732 eV |
| ▸ | S14 | A | 0.000 | 4.733 eV |
| ▸ | S15 | B | 0.047 | 4.744 eV |
| ▸ | S16 | A | 0.027 | 4.753 eV |
| ▸ | S17 | B | 0.267 | 4.812 eV |
| ▸ | S18 | A | 0.000 | 4.908 eV |
| ▸ | S19 | A | 0.010 | 4.986 eV |
| ▸ | S20 | B | 0.045 | 5.003 eV |
| ▸ | S21 | B | 0.069 | 5.081 eV |
| ▸ | S22 | A | 0.016 | 5.083 eV |
| ▸ | S23 | B | 0.258 | 5.264 eV |
| ▸ | S24 | A | 0.038 | 5.277 eV |
| ▸ | S25 | B | 0.278 | 5.287 eV |
| ▸ | S26 | B | 0.099 | 5.523 eV |
| ▸ | S27 | A | 0.064 | 5.650 eV |
| ▸ | S28 | A | 0.035 | 5.690 eV |
| ▸ | S29 | A | 0.005 | 5.746 eV |
| ▸ | S30 | B | 0.067 | 5.765 eV |
| ▸ | S31 | B | 0.059 | 5.769 eV |
| ▸ | S32 | A | 0.000 | 5.809 eV |
| ▸ | S33 | A | 0.101 | 5.928 eV |
| ▸ | S34 | B | 0.143 | 5.969 eV |
| ▸ | S35 | B | 0.378 | 6.046 eV |
| ▸ | S36 | A | 0.176 | 6.077 eV |
| ▸ | S37 | B | 0.243 | 6.080 eV |
| ▸ | S38 | B | 0.012 | 6.137 eV |
| ▸ | S39 | A | 0.077 | 6.163 eV |
| ▸ | S40 | A | 0.029 | 6.170 eV |
| ▸ | S41 | A | 0.039 | 6.223 eV |
| ▸ | S42 | B | 0.006 | 6.240 eV |
| ▸ | S43 | B | 0.305 | 6.318 eV |
| ▸ | S44 | A | 0.223 | 6.345 eV |
| ▸ | S45 | B | 0.103 | 6.351 eV |
| ▸ | S46 | B | 0.028 | 6.355 eV |
| ▸ | S47 | A | 0.004 | 6.380 eV |
| ▸ | S48 | A | 0.028 | 6.403 eV |
| ▸ | S49 | B | 0.113 | 6.422 eV |
| ▸ | S50 | A | 0.045 | 6.444 eV |
| ▸ | S51 | B | 0.069 | 6.466 eV |
| ▸ | S52 | A | 0.289 | 6.526 eV |
| ▸ | S53 | A | 0.131 | 6.533 eV |
| ▸ | S54 | B | 0.082 | 6.552 eV |
| ▸ | S55 | B | 0.073 | 6.596 eV |
| ▸ | S56 | A | 0.118 | 6.602 eV |
| ▸ | S57 | B | 0.734 | 6.654 eV |
| ▸ | S58 | A | 0.190 | 6.705 eV |
| ▸ | S59 | B | 0.130 | 6.714 eV |
| ▸ | S60 | A | 0.022 | 6.766 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -47762.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 23:47:48
Added 2026-09-15 09:39:04
Legacy ID None
System
Full Name (2E)-1-(2-methylquinolin-3-yl)-2-[1-(2-methylquinolin-3-yl)-3-oxoindol-2-ylidene]indol-3-one
Short Name CID145801356
PubChem CID 145801356
Formula C36H24N4O2
Mass 544.6 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 2248 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix