TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.222 | 3.904 eV |
| ▸ | S2 | — | 0.008 | 4.047 eV |
| ▸ | S3 | — | 0.030 | 4.409 eV |
| ▸ | S4 | — | 0.056 | 4.575 eV |
| ▸ | S5 | — | 0.009 | 4.591 eV |
| ▸ | S6 | — | 0.841 | 4.634 eV |
| ▸ | S7 | — | 0.024 | 5.085 eV |
| ▸ | S8 | — | 0.014 | 5.166 eV |
| ▸ | S9 | — | 0.006 | 5.323 eV |
| ▸ | S10 | — | 0.084 | 5.360 eV |
| ▸ | S11 | — | 0.011 | 5.460 eV |
| ▸ | S12 | — | 0.336 | 5.470 eV |
| ▸ | S13 | — | 0.118 | 5.555 eV |
| ▸ | S14 | — | 0.189 | 5.610 eV |
| ▸ | S15 | — | 0.021 | 5.709 eV |
| ▸ | S16 | — | 0.167 | 5.823 eV |
| ▸ | S17 | — | 0.088 | 5.874 eV |
| ▸ | S18 | — | 0.023 | 5.934 eV |
| ▸ | S19 | — | 0.095 | 5.962 eV |
| ▸ | S20 | — | 0.625 | 6.061 eV |
| ▸ | S21 | — | 0.016 | 6.161 eV |
| ▸ | S22 | — | 0.283 | 6.217 eV |
| ▸ | S23 | — | 0.219 | 6.257 eV |
| ▸ | S24 | — | 0.248 | 6.303 eV |
| ▸ | S25 | — | 0.019 | 6.366 eV |
| ▸ | S26 | — | 0.018 | 6.459 eV |
| ▸ | S27 | — | 0.027 | 6.527 eV |
| ▸ | S28 | — | 0.211 | 6.598 eV |
| ▸ | S29 | — | 0.007 | 6.624 eV |
| ▸ | S30 | — | 0.116 | 6.632 eV |
| ▸ | S31 | — | 0.041 | 6.656 eV |
| ▸ | S32 | — | 0.136 | 6.685 eV |
| ▸ | S33 | — | 0.275 | 6.769 eV |
| ▸ | S34 | — | 0.032 | 6.793 eV |
| ▸ | S35 | — | 0.290 | 6.894 eV |
| ▸ | S36 | — | 0.040 | 6.909 eV |
| ▸ | S37 | — | 0.083 | 6.943 eV |
| ▸ | S38 | — | 0.033 | 6.977 eV |
| ▸ | S39 | — | 0.002 | 7.025 eV |
| ▸ | S40 | — | 0.001 | 7.036 eV |
| ▸ | S41 | — | 0.041 | 7.085 eV |
| ▸ | S42 | — | 0.105 | 7.157 eV |
| ▸ | S43 | — | 0.116 | 7.216 eV |
| ▸ | S44 | — | 0.028 | 7.241 eV |
| ▸ | S45 | — | 0.002 | 7.261 eV |
| ▸ | S46 | — | 0.001 | 7.298 eV |
| ▸ | S47 | — | 0.005 | 7.308 eV |
| ▸ | S48 | — | 0.025 | 7.346 eV |
| ▸ | S49 | — | 0.026 | 7.357 eV |
| ▸ | S50 | — | 0.052 | 7.373 eV |
| ▸ | S51 | — | 0.075 | 7.388 eV |
| ▸ | S52 | — | 0.006 | 7.400 eV |
| ▸ | S53 | — | 0.092 | 7.467 eV |
| ▸ | S54 | — | 0.028 | 7.495 eV |
| ▸ | S55 | — | 0.053 | 7.545 eV |
| ▸ | S56 | — | 0.009 | 7.591 eV |
| ▸ | S57 | — | 0.036 | 7.601 eV |
| ▸ | S58 | — | 0.016 | 7.624 eV |
| ▸ | S59 | — | 0.040 | 7.662 eV |
| ▸ | S60 | — | 0.082 | 7.672 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28082.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:00:17
Added 2026-09-10 20:15:51
Legacy ID None
System
Full Name 7-Pyridin-3-ylacenaphthyleno[1,2-g]quinoline
Short Name 7-pyridin-3-ylacenaphthyleno[1,2-g]quinoline
PubChem CID 15349681
Formula C24H14N2
Mass 330.4 u
Point Group C1
Orientation xy
Aliases 7-(3-Pyridyl)acenaphtho[1,2-g]chinoline
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 |
|---|---|---|---|---|---|---|---|
| 1403 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix