TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.212 | 2.610 eV |
| ▸ | S2 | B | 0.076 | 3.261 eV |
| ▸ | S3 | A | 0.000 | 3.308 eV |
| ▸ | S4 | A | 0.000 | 3.650 eV |
| ▸ | S5 | A | 0.066 | 4.259 eV |
| ▸ | S6 | B | 0.269 | 4.341 eV |
| ▸ | S7 | A | 0.011 | 4.402 eV |
| ▸ | S8 | B | 0.392 | 4.514 eV |
| ▸ | S9 | B | 0.030 | 4.688 eV |
| ▸ | S10 | A | 0.013 | 4.787 eV |
| ▸ | S11 | B | 0.001 | 4.816 eV |
| ▸ | S12 | A | 0.000 | 4.883 eV |
| ▸ | S13 | A | 0.001 | 4.944 eV |
| ▸ | S14 | B | 0.281 | 5.031 eV |
| ▸ | S15 | A | 0.001 | 5.133 eV |
| ▸ | S16 | B | 0.363 | 5.160 eV |
| ▸ | S17 | B | 0.230 | 5.339 eV |
| ▸ | S18 | B | 0.093 | 5.501 eV |
| ▸ | S19 | A | 0.006 | 5.512 eV |
| ▸ | S20 | B | 0.160 | 5.529 eV |
| ▸ | S21 | A | 0.083 | 5.635 eV |
| ▸ | S22 | B | 0.132 | 5.725 eV |
| ▸ | S23 | A | 0.004 | 5.785 eV |
| ▸ | S24 | A | 0.006 | 5.793 eV |
| ▸ | S25 | A | 0.038 | 5.889 eV |
| ▸ | S26 | B | 0.117 | 5.926 eV |
| ▸ | S27 | A | 0.003 | 6.011 eV |
| ▸ | S28 | B | 0.020 | 6.094 eV |
| ▸ | S29 | B | 0.199 | 6.204 eV |
| ▸ | S30 | A | 0.009 | 6.259 eV |
| ▸ | S31 | A | 0.042 | 6.369 eV |
| ▸ | S32 | B | 0.067 | 6.439 eV |
| ▸ | S33 | A | 0.008 | 6.453 eV |
| ▸ | S34 | B | 0.074 | 6.459 eV |
| ▸ | S35 | B | 0.083 | 6.470 eV |
| ▸ | S36 | A | 0.050 | 6.562 eV |
| ▸ | S37 | B | 0.040 | 6.676 eV |
| ▸ | S38 | A | 0.001 | 6.697 eV |
| ▸ | S39 | B | 0.016 | 6.741 eV |
| ▸ | S40 | B | 0.008 | 6.758 eV |
| ▸ | S41 | A | 0.001 | 6.765 eV |
| ▸ | S42 | B | 0.022 | 6.773 eV |
| ▸ | S43 | A | 0.003 | 6.783 eV |
| ▸ | S44 | B | 0.057 | 6.793 eV |
| ▸ | S45 | A | 0.003 | 6.801 eV |
| ▸ | S46 | A | 0.198 | 6.819 eV |
| ▸ | S47 | A | 0.022 | 6.840 eV |
| ▸ | S48 | B | 0.009 | 6.914 eV |
| ▸ | S49 | A | 0.009 | 6.914 eV |
| ▸ | S50 | B | 0.069 | 6.925 eV |
| ▸ | S51 | B | 0.050 | 6.977 eV |
| ▸ | S52 | A | 0.001 | 6.980 eV |
| ▸ | S53 | B | 0.220 | 7.046 eV |
| ▸ | S54 | A | 0.004 | 7.062 eV |
| ▸ | S55 | B | 0.083 | 7.065 eV |
| ▸ | S56 | A | 0.110 | 7.100 eV |
| ▸ | S57 | A | 0.000 | 7.109 eV |
| ▸ | S58 | B | 0.967 | 7.119 eV |
| ▸ | S59 | A | 0.000 | 7.133 eV |
| ▸ | S60 | B | 0.501 | 7.141 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41409.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 14:14:00
Added 2026-09-14 07:17:53
Legacy ID None
System
Full Name 4-[(2E)-2-[1-(4-cyanophenyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]benzonitrile
Short Name CID12067384
PubChem CID 12067384
Formula C30H16N4O2
Mass 464.5 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 |
|---|---|---|---|---|---|---|---|
| 1831 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix