TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.008 | 3.515 eV |
| ▸ | S2 | — | 0.316 | 3.854 eV |
| ▸ | S3 | — | 0.031 | 4.045 eV |
| ▸ | S4 | — | 0.107 | 4.363 eV |
| ▸ | S5 | — | 0.004 | 4.534 eV |
| ▸ | S6 | — | 0.140 | 4.885 eV |
| ▸ | S7 | — | 0.160 | 5.273 eV |
| ▸ | S8 | — | 0.259 | 5.407 eV |
| ▸ | S9 | — | 0.167 | 5.538 eV |
| ▸ | S10 | — | 0.206 | 5.717 eV |
| ▸ | S11 | — | 0.054 | 5.853 eV |
| ▸ | S12 | — | 0.091 | 6.044 eV |
| ▸ | S13 | — | 0.026 | 6.242 eV |
| ▸ | S14 | — | 0.025 | 6.305 eV |
| ▸ | S15 | — | 0.006 | 6.326 eV |
| ▸ | S16 | — | 0.065 | 6.429 eV |
| ▸ | S17 | — | 0.211 | 6.477 eV |
| ▸ | S18 | — | 0.773 | 6.616 eV |
| ▸ | S19 | — | 0.008 | 6.684 eV |
| ▸ | S20 | — | 0.007 | 6.782 eV |
| ▸ | S21 | — | 0.119 | 6.849 eV |
| ▸ | S22 | — | 0.409 | 7.007 eV |
| ▸ | S23 | — | 0.151 | 7.083 eV |
| ▸ | S24 | — | 0.009 | 7.123 eV |
| ▸ | S25 | — | 0.025 | 7.138 eV |
| ▸ | S26 | — | 0.006 | 7.288 eV |
| ▸ | S27 | — | 0.121 | 7.317 eV |
| ▸ | S28 | — | 0.179 | 7.374 eV |
| ▸ | S29 | — | 0.001 | 7.463 eV |
| ▸ | S30 | — | 0.000 | 7.491 eV |
| ▸ | S31 | — | 0.026 | 7.616 eV |
| ▸ | S32 | — | 0.068 | 7.620 eV |
| ▸ | S33 | — | 0.223 | 7.678 eV |
| ▸ | S34 | — | 0.004 | 7.702 eV |
| ▸ | S35 | — | 0.019 | 7.727 eV |
| ▸ | S36 | — | 0.044 | 7.797 eV |
| ▸ | S37 | — | 0.045 | 7.812 eV |
| ▸ | S38 | — | 0.091 | 7.848 eV |
| ▸ | S39 | — | 0.020 | 7.924 eV |
| ▸ | S40 | — | 0.276 | 7.950 eV |
| ▸ | S41 | — | 0.034 | 8.023 eV |
| ▸ | S42 | — | 0.287 | 8.040 eV |
| ▸ | S43 | — | 0.120 | 8.055 eV |
| ▸ | S44 | — | 0.024 | 8.090 eV |
| ▸ | S45 | — | 0.130 | 8.116 eV |
| ▸ | S46 | — | 0.026 | 8.130 eV |
| ▸ | S47 | — | 0.029 | 8.150 eV |
| ▸ | S48 | — | 0.133 | 8.200 eV |
| ▸ | S49 | — | 0.242 | 8.227 eV |
| ▸ | S50 | — | 0.001 | 8.297 eV |
| ▸ | S51 | — | 0.007 | 8.319 eV |
| ▸ | S52 | — | 0.021 | 8.366 eV |
| ▸ | S53 | — | 0.032 | 8.374 eV |
| ▸ | S54 | — | 0.003 | 8.395 eV |
| ▸ | S55 | — | 0.003 | 8.455 eV |
| ▸ | S56 | — | 0.014 | 8.485 eV |
| ▸ | S57 | — | 0.004 | 8.544 eV |
| ▸ | S58 | — | 0.011 | 8.569 eV |
| ▸ | S59 | — | 0.009 | 8.578 eV |
| ▸ | S60 | — | 0.000 | 8.627 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22308.23
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:52:18
Added 2026-09-10 19:59:38
Legacy ID None
System
Full Name 3-Nitrofluoranthene
Short Name 3-nitrofluoranthene
PubChem CID 13462
Formula C16H9NO2
Mass 247.3 u
Point Group C1
Orientation xy
Aliases
Fluoranthene, 3-nitro-
NITROFLUORANTHENE, 3-
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 |
|---|---|---|---|---|---|---|---|
| 1321 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix