TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.690 | 3.399 eV |
| ▸ | S2 | A | 0.000 | 3.861 eV |
| ▸ | S3 | A | 0.009 | 4.112 eV |
| ▸ | S4 | B | 0.052 | 4.222 eV |
| ▸ | S5 | A | 0.001 | 4.241 eV |
| ▸ | S6 | A | 0.025 | 4.312 eV |
| ▸ | S7 | B | 0.180 | 4.361 eV |
| ▸ | S8 | A | 0.000 | 4.374 eV |
| ▸ | S9 | B | 0.105 | 4.608 eV |
| ▸ | S10 | B | 0.004 | 4.662 eV |
| ▸ | S11 | A | 0.020 | 4.857 eV |
| ▸ | S12 | B | 0.026 | 4.865 eV |
| ▸ | S13 | A | 0.085 | 4.949 eV |
| ▸ | S14 | B | 0.094 | 4.958 eV |
| ▸ | S15 | A | 0.001 | 5.056 eV |
| ▸ | S16 | B | 0.010 | 5.057 eV |
| ▸ | S17 | A | 0.022 | 5.400 eV |
| ▸ | S18 | B | 0.027 | 5.462 eV |
| ▸ | S19 | A | 0.069 | 5.498 eV |
| ▸ | S20 | B | 0.572 | 5.581 eV |
| ▸ | S21 | A | 0.228 | 5.607 eV |
| ▸ | S22 | B | 0.317 | 5.664 eV |
| ▸ | S23 | A | 0.753 | 5.673 eV |
| ▸ | S24 | B | 0.148 | 5.706 eV |
| ▸ | S25 | A | 0.414 | 5.733 eV |
| ▸ | S26 | B | 0.920 | 5.859 eV |
| ▸ | S27 | B | 0.217 | 5.939 eV |
| ▸ | S28 | A | 0.004 | 5.982 eV |
| ▸ | S29 | B | 0.091 | 6.043 eV |
| ▸ | S30 | A | 0.004 | 6.065 eV |
| ▸ | S31 | B | 0.014 | 6.111 eV |
| ▸ | S32 | A | 0.003 | 6.146 eV |
| ▸ | S33 | B | 0.082 | 6.252 eV |
| ▸ | S34 | A | 0.005 | 6.256 eV |
| ▸ | S35 | B | 0.006 | 6.355 eV |
| ▸ | S36 | A | 0.066 | 6.402 eV |
| ▸ | S37 | B | 0.012 | 6.422 eV |
| ▸ | S38 | A | 0.002 | 6.465 eV |
| ▸ | S39 | B | 0.012 | 6.466 eV |
| ▸ | S40 | A | 0.007 | 6.472 eV |
| ▸ | S41 | B | 0.112 | 6.497 eV |
| ▸ | S42 | A | 0.011 | 6.531 eV |
| ▸ | S43 | B | 0.006 | 6.557 eV |
| ▸ | S44 | A | 0.003 | 6.560 eV |
| ▸ | S45 | B | 0.045 | 6.588 eV |
| ▸ | S46 | A | 0.000 | 6.597 eV |
| ▸ | S47 | A | 0.057 | 6.682 eV |
| ▸ | S48 | B | 0.020 | 6.682 eV |
| ▸ | S49 | B | 0.301 | 6.735 eV |
| ▸ | S50 | A | 0.244 | 6.738 eV |
| ▸ | S51 | B | 0.089 | 6.754 eV |
| ▸ | S52 | A | 0.280 | 6.768 eV |
| ▸ | S53 | A | 0.009 | 6.802 eV |
| ▸ | S54 | B | 0.003 | 6.805 eV |
| ▸ | S55 | B | 0.245 | 6.823 eV |
| ▸ | S56 | A | 0.060 | 6.864 eV |
| ▸ | S57 | B | 0.021 | 6.868 eV |
| ▸ | S58 | A | 0.075 | 6.873 eV |
| ▸ | S59 | A | 0.067 | 6.924 eV |
| ▸ | S60 | B | 0.078 | 6.943 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44783.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 21:25:52
Added 2026-09-15 10:14:50
Legacy ID None
System
Full Name 2,5-Dimethyl-1,4-di(phenanthren-9-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
Short Name CID23530266
PubChem CID 23530266
Formula C36H24N2O2
Mass 516.6 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 |
|---|---|---|---|---|---|---|---|
| 2282 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix