TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.376 | 4.368 eV |
| ▸ | S2 | B1 | 0.033 | 4.588 eV |
| ▸ | S3 | A1 | 0.126 | 4.604 eV |
| ▸ | S4 | A2 | 0.000 | 4.630 eV |
| ▸ | S5 | B2 | 0.017 | 4.639 eV |
| ▸ | S6 | A2 | 0.000 | 4.694 eV |
| ▸ | S7 | B2 | 0.238 | 4.737 eV |
| ▸ | S8 | A1 | 0.046 | 4.746 eV |
| ▸ | S9 | B2 | 0.032 | 4.919 eV |
| ▸ | S10 | A2 | 0.000 | 4.932 eV |
| ▸ | S11 | A1 | 0.011 | 4.988 eV |
| ▸ | S12 | B1 | 0.008 | 5.111 eV |
| ▸ | S13 | A2 | 0.000 | 5.123 eV |
| ▸ | S14 | B2 | 0.235 | 5.143 eV |
| ▸ | S15 | B1 | 0.950 | 5.180 eV |
| ▸ | S16 | A2 | 0.000 | 5.580 eV |
| ▸ | S17 | A1 | 0.001 | 5.669 eV |
| ▸ | S18 | B1 | 0.003 | 5.677 eV |
| ▸ | S19 | A1 | 0.003 | 5.678 eV |
| ▸ | S20 | B2 | 0.010 | 5.706 eV |
| ▸ | S21 | B1 | 0.270 | 5.809 eV |
| ▸ | S22 | A2 | 0.000 | 5.828 eV |
| ▸ | S23 | A1 | 0.446 | 5.846 eV |
| ▸ | S24 | B2 | 0.192 | 5.851 eV |
| ▸ | S25 | A1 | 0.119 | 5.991 eV |
| ▸ | S26 | B1 | 0.001 | 5.996 eV |
| ▸ | S27 | B1 | 0.223 | 6.007 eV |
| ▸ | S28 | A1 | 0.026 | 6.030 eV |
| ▸ | S29 | B1 | 0.010 | 6.040 eV |
| ▸ | S30 | A2 | 0.000 | 6.045 eV |
| ▸ | S31 | B2 | 0.013 | 6.049 eV |
| ▸ | S32 | A1 | 0.020 | 6.062 eV |
| ▸ | S33 | A2 | 0.000 | 6.155 eV |
| ▸ | S34 | B1 | 0.013 | 6.170 eV |
| ▸ | S35 | B2 | 0.025 | 6.172 eV |
| ▸ | S36 | B2 | 0.040 | 6.221 eV |
| ▸ | S37 | A2 | 0.000 | 6.227 eV |
| ▸ | S38 | A1 | 0.033 | 6.227 eV |
| ▸ | S39 | B1 | 0.014 | 6.318 eV |
| ▸ | S40 | A2 | 0.000 | 6.346 eV |
| ▸ | S41 | A1 | 0.052 | 6.348 eV |
| ▸ | S42 | B2 | 0.000 | 6.353 eV |
| ▸ | S43 | A1 | 0.009 | 6.382 eV |
| ▸ | S44 | B1 | 0.034 | 6.400 eV |
| ▸ | S45 | B2 | 0.078 | 6.418 eV |
| ▸ | S46 | A1 | 0.032 | 6.453 eV |
| ▸ | S47 | B1 | 0.145 | 6.490 eV |
| ▸ | S48 | A1 | 0.322 | 6.516 eV |
| ▸ | S49 | B1 | 0.224 | 6.522 eV |
| ▸ | S50 | A2 | 0.000 | 6.523 eV |
| ▸ | S51 | A2 | 0.000 | 6.543 eV |
| ▸ | S52 | B2 | 0.679 | 6.578 eV |
| ▸ | S53 | A1 | 0.007 | 6.594 eV |
| ▸ | S54 | A2 | 0.000 | 6.594 eV |
| ▸ | S55 | B2 | 0.045 | 6.595 eV |
| ▸ | S56 | B1 | 0.001 | 6.599 eV |
| ▸ | S57 | A2 | 0.000 | 6.640 eV |
| ▸ | S58 | B1 | 0.014 | 6.649 eV |
| ▸ | S59 | A2 | 0.000 | 6.651 eV |
| ▸ | S60 | A1 | 0.183 | 6.652 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -49048.26
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 04:36:06
Added 2026-09-15 09:53:58
Legacy ID None
System
Full Name CID 162419285
Short Name CID162419285
PubChem CID 162419285
Formula C44H28N2
Mass 584.7 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 2262 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix