TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.011 | 3.777 eV |
| ▸ | S2 | A' | 0.177 | 4.088 eV |
| ▸ | S3 | A' | 0.024 | 4.479 eV |
| ▸ | S4 | A' | 0.141 | 5.020 eV |
| ▸ | S5 | A' | 0.695 | 5.337 eV |
| ▸ | S6 | A" | 0.000 | 5.363 eV |
| ▸ | S7 | A' | 0.237 | 5.510 eV |
| ▸ | S8 | A' | 0.963 | 5.775 eV |
| ▸ | S9 | A' | 0.221 | 5.957 eV |
| ▸ | S10 | A" | 0.000 | 6.171 eV |
| ▸ | S11 | A" | 0.000 | 6.205 eV |
| ▸ | S12 | A' | 0.449 | 6.243 eV |
| ▸ | S13 | A' | 0.147 | 6.324 eV |
| ▸ | S14 | A' | 0.004 | 6.547 eV |
| ▸ | S15 | A' | 0.063 | 6.585 eV |
| ▸ | S16 | A" | 0.000 | 6.592 eV |
| ▸ | S17 | A' | 0.087 | 6.728 eV |
| ▸ | S18 | A" | 0.001 | 6.784 eV |
| ▸ | S19 | A' | 0.296 | 6.919 eV |
| ▸ | S20 | A" | 0.000 | 6.956 eV |
| ▸ | S21 | A' | 0.221 | 7.021 eV |
| ▸ | S22 | A' | 0.258 | 7.168 eV |
| ▸ | S23 | A" | 0.000 | 7.172 eV |
| ▸ | S24 | A" | 0.000 | 7.272 eV |
| ▸ | S25 | A' | 0.154 | 7.307 eV |
| ▸ | S26 | A" | 0.001 | 7.336 eV |
| ▸ | S27 | A' | 0.026 | 7.371 eV |
| ▸ | S28 | A" | 0.000 | 7.410 eV |
| ▸ | S29 | A" | 0.000 | 7.478 eV |
| ▸ | S30 | A' | 0.021 | 7.516 eV |
| ▸ | S31 | A" | 0.002 | 7.529 eV |
| ▸ | S32 | A" | 0.002 | 7.569 eV |
| ▸ | S33 | A' | 0.192 | 7.611 eV |
| ▸ | S34 | A" | 0.000 | 7.631 eV |
| ▸ | S35 | A' | 0.010 | 7.699 eV |
| ▸ | S36 | A" | 0.003 | 7.757 eV |
| ▸ | S37 | A' | 0.460 | 7.789 eV |
| ▸ | S38 | A" | 0.002 | 7.791 eV |
| ▸ | S39 | A" | 0.001 | 7.850 eV |
| ▸ | S40 | A" | 0.007 | 7.884 eV |
| ▸ | S41 | A' | 0.182 | 7.895 eV |
| ▸ | S42 | A" | 0.004 | 7.976 eV |
| ▸ | S43 | A' | 0.197 | 7.990 eV |
| ▸ | S44 | A" | 0.000 | 8.013 eV |
| ▸ | S45 | A' | 0.044 | 8.085 eV |
| ▸ | S46 | A' | 0.065 | 8.107 eV |
| ▸ | S47 | A" | 0.001 | 8.116 eV |
| ▸ | S48 | A" | 0.000 | 8.127 eV |
| ▸ | S49 | A" | 0.000 | 8.174 eV |
| ▸ | S50 | A" | 0.000 | 8.249 eV |
| ▸ | S51 | A' | 0.102 | 8.280 eV |
| ▸ | S52 | A" | 0.004 | 8.288 eV |
| ▸ | S53 | A" | 0.000 | 8.352 eV |
| ▸ | S54 | A" | 0.000 | 8.364 eV |
| ▸ | S55 | A" | 0.001 | 8.375 eV |
| ▸ | S56 | A' | 0.084 | 8.386 eV |
| ▸ | S57 | A" | 0.000 | 8.449 eV |
| ▸ | S58 | A" | 0.001 | 8.534 eV |
| ▸ | S59 | A' | 0.034 | 8.550 eV |
| ▸ | S60 | A' | 0.006 | 8.588 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22403.25
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:48:52
Added 2026-09-10 21:29:04
Legacy ID None
System
Full Name N-fluoranthen-2-ylacetamide
Short Name n-fluoranthen-2-ylacetamide
PubChem CID 255622
Formula C18H13NO
Mass 259.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1703 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix