TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.627 | 3.419 eV |
| ▸ | S2 | A | 0.000 | 3.863 eV |
| ▸ | S3 | A | 0.001 | 4.149 eV |
| ▸ | S4 | A | 0.004 | 4.315 eV |
| ▸ | S5 | B | 0.181 | 4.391 eV |
| ▸ | S6 | A | 0.004 | 4.391 eV |
| ▸ | S7 | B | 0.079 | 4.581 eV |
| ▸ | S8 | A | 0.004 | 4.615 eV |
| ▸ | S9 | B | 0.032 | 4.646 eV |
| ▸ | S10 | B | 0.021 | 4.684 eV |
| ▸ | S11 | A | 0.000 | 5.098 eV |
| ▸ | S12 | B | 0.020 | 5.107 eV |
| ▸ | S13 | A | 0.059 | 5.315 eV |
| ▸ | S14 | B | 0.015 | 5.334 eV |
| ▸ | S15 | A | 0.032 | 5.438 eV |
| ▸ | S16 | B | 0.006 | 5.447 eV |
| ▸ | S17 | A | 0.000 | 5.484 eV |
| ▸ | S18 | B | 0.049 | 5.891 eV |
| ▸ | S19 | B | 0.344 | 6.036 eV |
| ▸ | S20 | A | 0.011 | 6.038 eV |
| ▸ | S21 | B | 0.003 | 6.095 eV |
| ▸ | S22 | A | 0.008 | 6.129 eV |
| ▸ | S23 | B | 0.055 | 6.176 eV |
| ▸ | S24 | A | 0.040 | 6.225 eV |
| ▸ | S25 | B | 0.052 | 6.275 eV |
| ▸ | S26 | A | 0.001 | 6.290 eV |
| ▸ | S27 | B | 0.006 | 6.379 eV |
| ▸ | S28 | A | 0.000 | 6.496 eV |
| ▸ | S29 | B | 0.498 | 6.549 eV |
| ▸ | S30 | A | 0.038 | 6.584 eV |
| ▸ | S31 | B | 0.147 | 6.590 eV |
| ▸ | S32 | A | 2.015 | 6.610 eV |
| ▸ | S33 | B | 0.039 | 6.657 eV |
| ▸ | S34 | B | 0.839 | 6.692 eV |
| ▸ | S35 | A | 0.068 | 6.699 eV |
| ▸ | S36 | A | 0.012 | 6.744 eV |
| ▸ | S37 | B | 0.099 | 6.781 eV |
| ▸ | S38 | A | 0.011 | 6.804 eV |
| ▸ | S39 | A | 0.107 | 6.844 eV |
| ▸ | S40 | B | 0.050 | 6.857 eV |
| ▸ | S41 | A | 0.056 | 6.914 eV |
| ▸ | S42 | B | 0.105 | 6.922 eV |
| ▸ | S43 | A | 0.004 | 6.938 eV |
| ▸ | S44 | B | 0.240 | 6.993 eV |
| ▸ | S45 | A | 0.000 | 7.011 eV |
| ▸ | S46 | B | 0.048 | 7.031 eV |
| ▸ | S47 | A | 0.057 | 7.066 eV |
| ▸ | S48 | B | 0.070 | 7.087 eV |
| ▸ | S49 | A | 0.017 | 7.098 eV |
| ▸ | S50 | B | 0.093 | 7.103 eV |
| ▸ | S51 | A | 0.000 | 7.122 eV |
| ▸ | S52 | B | 0.042 | 7.123 eV |
| ▸ | S53 | A | 0.005 | 7.154 eV |
| ▸ | S54 | B | 0.201 | 7.200 eV |
| ▸ | S55 | B | 0.012 | 7.214 eV |
| ▸ | S56 | A | 0.029 | 7.227 eV |
| ▸ | S57 | A | 0.038 | 7.260 eV |
| ▸ | S58 | B | 0.004 | 7.296 eV |
| ▸ | S59 | B | 0.038 | 7.307 eV |
| ▸ | S60 | A | 0.007 | 7.344 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -36422.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:41:02
Added 2026-09-14 07:55:08
Legacy ID None
System
Full Name 2,5-Dimethyl-1,4-dinaphthalen-1-ylpyrrolo[3,4-c]pyrrole-3,6-dione
Short Name CID22648583
PubChem CID 22648583
Formula C28H20N2O2
Mass 416.5 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 |
|---|---|---|---|---|---|---|---|
| 1902 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix