TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.141 | 2.697 eV |
| ▸ | S2 | B | 0.147 | 3.120 eV |
| ▸ | S3 | A | 0.002 | 3.381 eV |
| ▸ | S4 | A | 0.006 | 3.734 eV |
| ▸ | S5 | A | 0.074 | 4.375 eV |
| ▸ | S6 | B | 0.077 | 4.524 eV |
| ▸ | S7 | B | 0.323 | 4.696 eV |
| ▸ | S8 | B | 0.030 | 4.747 eV |
| ▸ | S9 | A | 0.008 | 4.855 eV |
| ▸ | S10 | B | 0.054 | 4.859 eV |
| ▸ | S11 | A | 0.154 | 4.953 eV |
| ▸ | S12 | A | 0.009 | 5.044 eV |
| ▸ | S13 | B | 0.415 | 5.072 eV |
| ▸ | S14 | B | 0.025 | 5.242 eV |
| ▸ | S15 | A | 0.077 | 5.286 eV |
| ▸ | S16 | B | 0.198 | 5.334 eV |
| ▸ | S17 | A | 0.050 | 5.385 eV |
| ▸ | S18 | A | 0.004 | 5.490 eV |
| ▸ | S19 | B | 0.015 | 5.636 eV |
| ▸ | S20 | A | 0.013 | 5.667 eV |
| ▸ | S21 | B | 0.002 | 5.730 eV |
| ▸ | S22 | A | 0.000 | 5.805 eV |
| ▸ | S23 | A | 0.002 | 5.866 eV |
| ▸ | S24 | B | 0.015 | 5.940 eV |
| ▸ | S25 | A | 0.029 | 5.994 eV |
| ▸ | S26 | B | 0.133 | 6.070 eV |
| ▸ | S27 | B | 0.009 | 6.200 eV |
| ▸ | S28 | B | 0.035 | 6.279 eV |
| ▸ | S29 | A | 0.006 | 6.304 eV |
| ▸ | S30 | B | 0.038 | 6.354 eV |
| ▸ | S31 | B | 0.027 | 6.388 eV |
| ▸ | S32 | B | 0.170 | 6.526 eV |
| ▸ | S33 | A | 0.016 | 6.534 eV |
| ▸ | S34 | A | 0.022 | 6.550 eV |
| ▸ | S35 | B | 0.013 | 6.557 eV |
| ▸ | S36 | A | 0.029 | 6.656 eV |
| ▸ | S37 | B | 0.089 | 6.718 eV |
| ▸ | S38 | A | 0.019 | 6.734 eV |
| ▸ | S39 | B | 0.005 | 6.811 eV |
| ▸ | S40 | A | 0.036 | 6.883 eV |
| ▸ | S41 | B | 0.013 | 6.928 eV |
| ▸ | S42 | A | 0.011 | 6.968 eV |
| ▸ | S43 | B | 0.009 | 6.991 eV |
| ▸ | S44 | A | 0.001 | 7.001 eV |
| ▸ | S45 | B | 0.008 | 7.014 eV |
| ▸ | S46 | A | 0.002 | 7.019 eV |
| ▸ | S47 | A | 0.079 | 7.032 eV |
| ▸ | S48 | B | 0.269 | 7.039 eV |
| ▸ | S49 | A | 0.005 | 7.050 eV |
| ▸ | S50 | A | 0.011 | 7.094 eV |
| ▸ | S51 | A | 0.022 | 7.113 eV |
| ▸ | S52 | B | 0.233 | 7.116 eV |
| ▸ | S53 | B | 0.115 | 7.138 eV |
| ▸ | S54 | B | 0.048 | 7.170 eV |
| ▸ | S55 | A | 0.001 | 7.171 eV |
| ▸ | S56 | B | 0.004 | 7.179 eV |
| ▸ | S57 | A | 0.005 | 7.187 eV |
| ▸ | S58 | A | 0.000 | 7.237 eV |
| ▸ | S59 | A | 0.004 | 7.241 eV |
| ▸ | S60 | B | 0.131 | 7.243 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36388.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 08:43:42
Added 2026-09-14 07:50:34
Legacy ID None
System
Full Name 2-(3-Oxo-1-phenylindol-2-ylidene)-1-phenylindol-3-one
Short Name CID177860998
PubChem CID 177860998
Formula C28H18N2O2
Mass 414.5 u
Point Group C2
Orientation xy
Aliases 1,1'-Diphenyl-[2,2'-biindolinylidene]-3,3'-dione
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 |
|---|---|---|---|---|---|---|---|
| 1894 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix