TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.188 | 3.682 eV |
| ▸ | S2 | — | 0.209 | 4.075 eV |
| ▸ | S3 | — | 0.039 | 4.483 eV |
| ▸ | S4 | — | 0.405 | 4.902 eV |
| ▸ | S5 | — | 0.001 | 5.245 eV |
| ▸ | S6 | — | 0.107 | 5.338 eV |
| ▸ | S7 | — | 0.075 | 5.478 eV |
| ▸ | S8 | — | 0.548 | 5.823 eV |
| ▸ | S9 | — | 0.400 | 6.004 eV |
| ▸ | S10 | — | 0.003 | 6.095 eV |
| ▸ | S11 | — | 0.216 | 6.185 eV |
| ▸ | S12 | — | 0.019 | 6.389 eV |
| ▸ | S13 | — | 0.134 | 6.405 eV |
| ▸ | S14 | — | 0.583 | 6.527 eV |
| ▸ | S15 | — | 0.015 | 6.612 eV |
| ▸ | S16 | — | 0.204 | 6.615 eV |
| ▸ | S17 | — | 0.000 | 6.698 eV |
| ▸ | S18 | — | 0.290 | 6.776 eV |
| ▸ | S19 | — | 0.001 | 6.832 eV |
| ▸ | S20 | — | 0.004 | 6.945 eV |
| ▸ | S21 | — | 0.410 | 7.087 eV |
| ▸ | S22 | — | 0.005 | 7.170 eV |
| ▸ | S23 | — | 0.000 | 7.196 eV |
| ▸ | S24 | — | 0.127 | 7.218 eV |
| ▸ | S25 | — | 0.001 | 7.272 eV |
| ▸ | S26 | — | 0.096 | 7.353 eV |
| ▸ | S27 | — | 0.001 | 7.416 eV |
| ▸ | S28 | — | 0.005 | 7.458 eV |
| ▸ | S29 | — | 0.001 | 7.478 eV |
| ▸ | S30 | — | 0.004 | 7.509 eV |
| ▸ | S31 | — | 0.087 | 7.526 eV |
| ▸ | S32 | — | 0.022 | 7.558 eV |
| ▸ | S33 | — | 0.340 | 7.586 eV |
| ▸ | S34 | — | 0.061 | 7.597 eV |
| ▸ | S35 | — | 0.022 | 7.668 eV |
| ▸ | S36 | — | 0.001 | 7.703 eV |
| ▸ | S37 | — | 0.002 | 7.721 eV |
| ▸ | S38 | — | 0.148 | 7.768 eV |
| ▸ | S39 | — | 0.000 | 7.818 eV |
| ▸ | S40 | — | 0.132 | 7.845 eV |
| ▸ | S41 | — | 0.001 | 7.906 eV |
| ▸ | S42 | — | 0.001 | 7.930 eV |
| ▸ | S43 | — | 0.001 | 7.998 eV |
| ▸ | S44 | — | 0.000 | 8.058 eV |
| ▸ | S45 | — | 0.260 | 8.107 eV |
| ▸ | S46 | — | 0.009 | 8.127 eV |
| ▸ | S47 | — | 0.003 | 8.178 eV |
| ▸ | S48 | — | 0.088 | 8.207 eV |
| ▸ | S49 | — | 0.001 | 8.266 eV |
| ▸ | S50 | — | 0.000 | 8.274 eV |
| ▸ | S51 | — | 0.000 | 8.333 eV |
| ▸ | S52 | — | 0.002 | 8.360 eV |
| ▸ | S53 | — | 0.088 | 8.394 eV |
| ▸ | S54 | — | 0.007 | 8.399 eV |
| ▸ | S55 | — | 0.005 | 8.413 eV |
| ▸ | S56 | — | 0.000 | 8.471 eV |
| ▸ | S57 | — | 0.105 | 8.524 eV |
| ▸ | S58 | — | 0.001 | 8.550 eV |
| ▸ | S59 | — | 0.000 | 8.572 eV |
| ▸ | S60 | — | 0.005 | 8.586 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22403.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:55:13
Added 2026-09-10 21:29:17
Legacy ID None
System
Full Name N-fluoranthen-3-ylacetamide
Short Name n-fluoranthen-3-ylacetamide
PubChem CID 29554
Formula C18H13NO
Mass 259.3 u
Point Group C1
Orientation xz
Aliases Acetamide, N-3-fluoranthenyl-
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 |
|---|---|---|---|---|---|---|---|
| 1704 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix