TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.541 | 3.169 eV |
| ▸ | S2 | A | 0.000 | 3.674 eV |
| ▸ | S3 | A | 0.002 | 3.787 eV |
| ▸ | S4 | A | 0.000 | 4.104 eV |
| ▸ | S5 | B | 0.084 | 4.194 eV |
| ▸ | S6 | B | 0.021 | 4.561 eV |
| ▸ | S7 | A | 0.003 | 4.579 eV |
| ▸ | S8 | B | 0.000 | 4.589 eV |
| ▸ | S9 | A | 0.006 | 4.593 eV |
| ▸ | S10 | B | 0.002 | 4.621 eV |
| ▸ | S11 | B | 0.425 | 4.746 eV |
| ▸ | S12 | A | 0.007 | 4.760 eV |
| ▸ | S13 | A | 0.078 | 5.007 eV |
| ▸ | S14 | B | 0.037 | 5.018 eV |
| ▸ | S15 | A | 0.007 | 5.230 eV |
| ▸ | S16 | B | 0.073 | 5.263 eV |
| ▸ | S17 | B | 0.016 | 5.329 eV |
| ▸ | S18 | A | 0.004 | 5.340 eV |
| ▸ | S19 | A | 0.000 | 5.512 eV |
| ▸ | S20 | B | 0.002 | 5.587 eV |
| ▸ | S21 | A | 0.001 | 5.587 eV |
| ▸ | S22 | B | 0.002 | 5.744 eV |
| ▸ | S23 | A | 0.006 | 5.749 eV |
| ▸ | S24 | B | 0.077 | 5.840 eV |
| ▸ | S25 | B | 0.027 | 5.842 eV |
| ▸ | S26 | A | 0.001 | 5.842 eV |
| ▸ | S27 | B | 0.013 | 5.933 eV |
| ▸ | S28 | A | 0.001 | 5.979 eV |
| ▸ | S29 | A | 0.001 | 6.076 eV |
| ▸ | S30 | B | 0.010 | 6.205 eV |
| ▸ | S31 | B | 0.512 | 6.283 eV |
| ▸ | S32 | A | 0.196 | 6.378 eV |
| ▸ | S33 | A | 0.055 | 6.401 eV |
| ▸ | S34 | B | 0.019 | 6.404 eV |
| ▸ | S35 | B | 0.010 | 6.411 eV |
| ▸ | S36 | A | 0.043 | 6.420 eV |
| ▸ | S37 | A | 0.392 | 6.444 eV |
| ▸ | S38 | B | 0.027 | 6.489 eV |
| ▸ | S39 | B | 0.343 | 6.586 eV |
| ▸ | S40 | A | 0.304 | 6.603 eV |
| ▸ | S41 | B | 0.205 | 6.711 eV |
| ▸ | S42 | A | 0.061 | 6.809 eV |
| ▸ | S43 | A | 0.022 | 6.834 eV |
| ▸ | S44 | B | 0.066 | 6.838 eV |
| ▸ | S45 | A | 0.282 | 6.865 eV |
| ▸ | S46 | B | 0.515 | 6.888 eV |
| ▸ | S47 | A | 0.159 | 6.906 eV |
| ▸ | S48 | B | 0.442 | 6.937 eV |
| ▸ | S49 | A | 0.013 | 6.970 eV |
| ▸ | S50 | B | 0.128 | 6.977 eV |
| ▸ | S51 | B | 0.035 | 7.000 eV |
| ▸ | S52 | A | 0.000 | 7.015 eV |
| ▸ | S53 | B | 0.021 | 7.018 eV |
| ▸ | S54 | A | 0.079 | 7.023 eV |
| ▸ | S55 | A | 0.001 | 7.077 eV |
| ▸ | S56 | B | 0.029 | 7.116 eV |
| ▸ | S57 | B | 0.003 | 7.123 eV |
| ▸ | S58 | A | 0.167 | 7.163 eV |
| ▸ | S59 | B | 0.124 | 7.178 eV |
| ▸ | S60 | A | 0.224 | 7.186 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37296.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 10:11:21
Added 2026-09-14 08:23:03
Legacy ID None
System
Full Name 2,5-Dimethyl-1,4-di(quinolin-8-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
Short Name CID57589307
PubChem CID 57589307
Formula C26H18N4O2
Mass 418.5 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 |
|---|---|---|---|---|---|---|---|
| 1964 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix