TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.008 | 2.868 eV |
| ▸ | S2 | A | 0.567 | 2.896 eV |
| ▸ | S3 | B | 0.002 | 3.269 eV |
| ▸ | S4 | A | 0.076 | 3.274 eV |
| ▸ | S5 | B | 0.000 | 3.607 eV |
| ▸ | S6 | A | 0.024 | 3.609 eV |
| ▸ | S7 | B | 0.005 | 3.811 eV |
| ▸ | S8 | A | 0.002 | 3.814 eV |
| ▸ | S9 | B | 0.123 | 3.986 eV |
| ▸ | S10 | A | 0.059 | 4.031 eV |
| ▸ | S11 | B | 0.016 | 4.323 eV |
| ▸ | S12 | A | 0.004 | 4.327 eV |
| ▸ | S13 | B | 0.052 | 4.443 eV |
| ▸ | S14 | A | 0.019 | 4.453 eV |
| ▸ | S15 | B | 0.112 | 4.471 eV |
| ▸ | S16 | A | 0.321 | 4.524 eV |
| ▸ | S17 | B | 0.247 | 4.638 eV |
| ▸ | S18 | A | 0.631 | 4.675 eV |
| ▸ | S19 | B | 0.024 | 4.851 eV |
| ▸ | S20 | A | 0.042 | 4.859 eV |
| ▸ | S21 | B | 0.040 | 4.923 eV |
| ▸ | S22 | B | 0.087 | 5.002 eV |
| ▸ | S23 | A | 0.145 | 5.003 eV |
| ▸ | S24 | A | 0.101 | 5.078 eV |
| ▸ | S25 | B | 0.000 | 5.090 eV |
| ▸ | S26 | B | 0.077 | 5.169 eV |
| ▸ | S27 | B | 0.561 | 5.199 eV |
| ▸ | S28 | A | 0.004 | 5.205 eV |
| ▸ | S29 | A | 0.080 | 5.312 eV |
| ▸ | S30 | B | 0.007 | 5.334 eV |
| ▸ | S31 | A | 0.049 | 5.366 eV |
| ▸ | S32 | B | 0.215 | 5.446 eV |
| ▸ | S33 | A | 0.392 | 5.466 eV |
| ▸ | S34 | B | 0.239 | 5.506 eV |
| ▸ | S35 | A | 0.004 | 5.523 eV |
| ▸ | S36 | B | 0.009 | 5.585 eV |
| ▸ | S37 | A | 0.102 | 5.603 eV |
| ▸ | S38 | B | 0.050 | 5.612 eV |
| ▸ | S39 | A | 0.009 | 5.733 eV |
| ▸ | S40 | B | 0.025 | 5.749 eV |
| ▸ | S41 | B | 0.007 | 5.799 eV |
| ▸ | S42 | A | 0.093 | 5.806 eV |
| ▸ | S43 | A | 0.000 | 5.812 eV |
| ▸ | S44 | B | 0.008 | 5.847 eV |
| ▸ | S45 | A | 0.001 | 5.920 eV |
| ▸ | S46 | B | 0.030 | 5.931 eV |
| ▸ | S47 | A | 0.003 | 5.995 eV |
| ▸ | S48 | B | 0.018 | 5.995 eV |
| ▸ | S49 | B | 0.001 | 6.012 eV |
| ▸ | S50 | A | 0.007 | 6.013 eV |
| ▸ | S51 | A | 0.007 | 6.020 eV |
| ▸ | S52 | B | 0.011 | 6.024 eV |
| ▸ | S53 | B | 0.020 | 6.067 eV |
| ▸ | S54 | A | 0.034 | 6.067 eV |
| ▸ | S55 | A | 0.007 | 6.166 eV |
| ▸ | S56 | B | 0.030 | 6.170 eV |
| ▸ | S57 | B | 0.001 | 6.224 eV |
| ▸ | S58 | A | 0.001 | 6.227 eV |
| ▸ | S59 | A | 0.032 | 6.291 eV |
| ▸ | S60 | B | 0.064 | 6.292 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -60066.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 14:10:19
Added 2026-09-15 10:58:30
Legacy ID None
System
Full Name (2E)-2-(3-oxo-1H-indol-2-ylidene)-1-[4-[(2E)-3-oxo-2-(3-oxo-1H-indol-2-ylidene)indole-1-carbonyl]benzoyl]indol-3-one
Short Name CID89504840
PubChem CID 89504840
Formula C40H22N4O6
Mass 654.6 u
Point Group C2
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2329 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix