TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.583 | 3.162 eV |
| ▸ | S2 | A | 0.000 | 3.689 eV |
| ▸ | S3 | A | 0.001 | 3.752 eV |
| ▸ | S4 | A | 0.000 | 4.118 eV |
| ▸ | S5 | B | 0.093 | 4.150 eV |
| ▸ | S6 | B | 0.031 | 4.543 eV |
| ▸ | S7 | A | 0.003 | 4.544 eV |
| ▸ | S8 | B | 0.001 | 4.578 eV |
| ▸ | S9 | A | 0.003 | 4.583 eV |
| ▸ | S10 | B | 0.076 | 4.615 eV |
| ▸ | S11 | B | 0.396 | 4.646 eV |
| ▸ | S12 | A | 0.002 | 4.654 eV |
| ▸ | S13 | A | 0.073 | 4.985 eV |
| ▸ | S14 | B | 0.035 | 4.993 eV |
| ▸ | S15 | A | 0.020 | 5.132 eV |
| ▸ | S16 | B | 0.074 | 5.154 eV |
| ▸ | S17 | B | 0.022 | 5.296 eV |
| ▸ | S18 | A | 0.001 | 5.321 eV |
| ▸ | S19 | A | 0.000 | 5.484 eV |
| ▸ | S20 | B | 0.001 | 5.567 eV |
| ▸ | S21 | A | 0.000 | 5.568 eV |
| ▸ | S22 | A | 0.013 | 5.769 eV |
| ▸ | S23 | B | 0.004 | 5.770 eV |
| ▸ | S24 | B | 0.004 | 5.845 eV |
| ▸ | S25 | A | 0.001 | 5.847 eV |
| ▸ | S26 | B | 0.015 | 5.914 eV |
| ▸ | S27 | B | 0.142 | 5.930 eV |
| ▸ | S28 | A | 0.004 | 6.033 eV |
| ▸ | S29 | A | 0.000 | 6.049 eV |
| ▸ | S30 | B | 0.046 | 6.170 eV |
| ▸ | S31 | B | 0.431 | 6.213 eV |
| ▸ | S32 | A | 0.315 | 6.283 eV |
| ▸ | S33 | B | 0.035 | 6.295 eV |
| ▸ | S34 | A | 0.515 | 6.318 eV |
| ▸ | S35 | A | 0.098 | 6.386 eV |
| ▸ | S36 | B | 0.026 | 6.387 eV |
| ▸ | S37 | A | 0.045 | 6.397 eV |
| ▸ | S38 | B | 0.306 | 6.422 eV |
| ▸ | S39 | A | 0.077 | 6.474 eV |
| ▸ | S40 | B | 0.105 | 6.491 eV |
| ▸ | S41 | B | 0.182 | 6.696 eV |
| ▸ | S42 | A | 0.001 | 6.711 eV |
| ▸ | S43 | A | 0.115 | 6.796 eV |
| ▸ | S44 | B | 0.134 | 6.831 eV |
| ▸ | S45 | A | 0.055 | 6.866 eV |
| ▸ | S46 | B | 0.334 | 6.881 eV |
| ▸ | S47 | A | 0.096 | 6.895 eV |
| ▸ | S48 | B | 0.145 | 6.905 eV |
| ▸ | S49 | B | 0.358 | 6.936 eV |
| ▸ | S50 | A | 0.000 | 6.962 eV |
| ▸ | S51 | B | 0.047 | 6.968 eV |
| ▸ | S52 | A | 0.014 | 6.992 eV |
| ▸ | S53 | B | 0.089 | 6.995 eV |
| ▸ | S54 | B | 0.141 | 7.006 eV |
| ▸ | S55 | A | 0.003 | 7.019 eV |
| ▸ | S56 | A | 0.004 | 7.075 eV |
| ▸ | S57 | B | 0.045 | 7.101 eV |
| ▸ | S58 | B | 0.013 | 7.137 eV |
| ▸ | S59 | A | 0.000 | 7.141 eV |
| ▸ | S60 | B | 0.003 | 7.147 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39435.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:55:54
Added 2026-09-14 08:23:36
Legacy ID None
System
Full Name 2,5-Dimethyl-1,4-bis(5-methylquinolin-8-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
Short Name CID57589327
PubChem CID 57589327
Formula C28H22N4O2
Mass 446.5 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 |
|---|---|---|---|---|---|---|---|
| 1965 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix