TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.165 | 3.700 eV |
| ▸ | S2 | A' | 0.219 | 4.067 eV |
| ▸ | S3 | A' | 0.032 | 4.484 eV |
| ▸ | S4 | A' | 0.388 | 4.913 eV |
| ▸ | S5 | A" | 0.001 | 5.234 eV |
| ▸ | S6 | A' | 0.097 | 5.353 eV |
| ▸ | S7 | A' | 0.077 | 5.478 eV |
| ▸ | S8 | A' | 0.531 | 5.822 eV |
| ▸ | S9 | A' | 0.435 | 6.002 eV |
| ▸ | S10 | A' | 0.124 | 6.175 eV |
| ▸ | S11 | A" | 0.001 | 6.203 eV |
| ▸ | S12 | A' | 0.210 | 6.379 eV |
| ▸ | S13 | A" | 0.000 | 6.442 eV |
| ▸ | S14 | A' | 0.553 | 6.535 eV |
| ▸ | S15 | A' | 0.177 | 6.603 eV |
| ▸ | S16 | A" | 0.000 | 6.614 eV |
| ▸ | S17 | A' | 0.000 | 6.702 eV |
| ▸ | S18 | A' | 0.342 | 6.774 eV |
| ▸ | S19 | A" | 0.001 | 6.868 eV |
| ▸ | S20 | A" | 0.001 | 7.033 eV |
| ▸ | S21 | A' | 0.465 | 7.079 eV |
| ▸ | S22 | A' | 0.129 | 7.222 eV |
| ▸ | S23 | A" | 0.000 | 7.232 eV |
| ▸ | S24 | A" | 0.000 | 7.245 eV |
| ▸ | S25 | A" | 0.000 | 7.331 eV |
| ▸ | S26 | A' | 0.042 | 7.332 eV |
| ▸ | S27 | A" | 0.001 | 7.461 eV |
| ▸ | S28 | A" | 0.001 | 7.490 eV |
| ▸ | S29 | A' | 0.186 | 7.507 eV |
| ▸ | S30 | A" | 0.002 | 7.513 eV |
| ▸ | S31 | A' | 0.253 | 7.583 eV |
| ▸ | S32 | A" | 0.000 | 7.622 eV |
| ▸ | S33 | A' | 0.032 | 7.639 eV |
| ▸ | S34 | A" | 0.000 | 7.675 eV |
| ▸ | S35 | A" | 0.001 | 7.723 eV |
| ▸ | S36 | A" | 0.001 | 7.744 eV |
| ▸ | S37 | A' | 0.087 | 7.747 eV |
| ▸ | S38 | A' | 0.122 | 7.817 eV |
| ▸ | S39 | A" | 0.000 | 7.829 eV |
| ▸ | S40 | A" | 0.001 | 7.899 eV |
| ▸ | S41 | A' | 0.010 | 7.934 eV |
| ▸ | S42 | A' | 0.106 | 7.969 eV |
| ▸ | S43 | A" | 0.000 | 8.041 eV |
| ▸ | S44 | A" | 0.000 | 8.120 eV |
| ▸ | S45 | A' | 0.317 | 8.134 eV |
| ▸ | S46 | A" | 0.000 | 8.188 eV |
| ▸ | S47 | A' | 0.118 | 8.217 eV |
| ▸ | S48 | A" | 0.000 | 8.238 eV |
| ▸ | S49 | A" | 0.000 | 8.303 eV |
| ▸ | S50 | A" | 0.000 | 8.341 eV |
| ▸ | S51 | A" | 0.000 | 8.360 eV |
| ▸ | S52 | A' | 0.074 | 8.403 eV |
| ▸ | S53 | A" | 0.010 | 8.417 eV |
| ▸ | S54 | A" | 0.001 | 8.458 eV |
| ▸ | S55 | A" | 0.000 | 8.508 eV |
| ▸ | S56 | A' | 0.137 | 8.522 eV |
| ▸ | S57 | A" | 0.003 | 8.533 eV |
| ▸ | S58 | A' | 0.017 | 8.573 eV |
| ▸ | S59 | A' | 0.090 | 8.596 eV |
| ▸ | S60 | A" | 0.000 | 8.597 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21333.47
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:30:13
Added 2026-09-10 21:29:30
Legacy ID None
System
Full Name N-fluoranthen-3-ylformamide
Short Name n-fluoranthen-3-ylformamide
PubChem CID 256430
Formula C17H11NO
Mass 245.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1705 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix