TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.019 | 3.816 eV |
| ▸ | S2 | A' | 0.116 | 4.027 eV |
| ▸ | S3 | A" | 0.000 | 4.088 eV |
| ▸ | S4 | A' | 0.047 | 4.312 eV |
| ▸ | S5 | A" | 0.000 | 4.611 eV |
| ▸ | S6 | A' | 0.089 | 4.788 eV |
| ▸ | S7 | A' | 0.324 | 5.011 eV |
| ▸ | S8 | A' | 0.398 | 5.321 eV |
| ▸ | S9 | A' | 0.342 | 5.552 eV |
| ▸ | S10 | A' | 0.292 | 5.627 eV |
| ▸ | S11 | A' | 0.262 | 5.885 eV |
| ▸ | S12 | A' | 0.046 | 6.179 eV |
| ▸ | S13 | A' | 0.031 | 6.318 eV |
| ▸ | S14 | A" | 0.000 | 6.460 eV |
| ▸ | S15 | A' | 0.789 | 6.516 eV |
| ▸ | S16 | A" | 0.000 | 6.517 eV |
| ▸ | S17 | A" | 0.000 | 6.582 eV |
| ▸ | S18 | A' | 0.003 | 6.642 eV |
| ▸ | S19 | A' | 0.118 | 6.773 eV |
| ▸ | S20 | A" | 0.000 | 6.798 eV |
| ▸ | S21 | A' | 0.026 | 6.824 eV |
| ▸ | S22 | A' | 0.050 | 6.966 eV |
| ▸ | S23 | A" | 0.000 | 7.084 eV |
| ▸ | S24 | A' | 0.209 | 7.088 eV |
| ▸ | S25 | A' | 0.553 | 7.188 eV |
| ▸ | S26 | A" | 0.000 | 7.270 eV |
| ▸ | S27 | A' | 0.038 | 7.356 eV |
| ▸ | S28 | A' | 0.022 | 7.382 eV |
| ▸ | S29 | A" | 0.000 | 7.438 eV |
| ▸ | S30 | A' | 0.039 | 7.519 eV |
| ▸ | S31 | A" | 0.000 | 7.547 eV |
| ▸ | S32 | A' | 0.405 | 7.579 eV |
| ▸ | S33 | A" | 0.001 | 7.583 eV |
| ▸ | S34 | A" | 0.003 | 7.630 eV |
| ▸ | S35 | A' | 0.308 | 7.673 eV |
| ▸ | S36 | A" | 0.002 | 7.713 eV |
| ▸ | S37 | A" | 0.002 | 7.750 eV |
| ▸ | S38 | A' | 0.236 | 7.885 eV |
| ▸ | S39 | A" | 0.001 | 7.888 eV |
| ▸ | S40 | A" | 0.000 | 7.927 eV |
| ▸ | S41 | A" | 0.000 | 8.008 eV |
| ▸ | S42 | A' | 0.183 | 8.021 eV |
| ▸ | S43 | A" | 0.000 | 8.110 eV |
| ▸ | S44 | A" | 0.001 | 8.132 eV |
| ▸ | S45 | A' | 0.157 | 8.160 eV |
| ▸ | S46 | A" | 0.000 | 8.206 eV |
| ▸ | S47 | A" | 0.002 | 8.246 eV |
| ▸ | S48 | A' | 0.151 | 8.281 eV |
| ▸ | S49 | A" | 0.001 | 8.319 eV |
| ▸ | S50 | A' | 0.116 | 8.345 eV |
| ▸ | S51 | A" | 0.000 | 8.367 eV |
| ▸ | S52 | A' | 0.048 | 8.406 eV |
| ▸ | S53 | A" | 0.002 | 8.442 eV |
| ▸ | S54 | A" | 0.001 | 8.480 eV |
| ▸ | S55 | A" | 0.001 | 8.511 eV |
| ▸ | S56 | A' | 0.021 | 8.520 eV |
| ▸ | S57 | A" | 0.000 | 8.559 eV |
| ▸ | S58 | A" | 0.002 | 8.582 eV |
| ▸ | S59 | A" | 0.000 | 8.626 eV |
| ▸ | S60 | A" | 0.000 | 8.658 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22308.32
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:48:27
Added 2026-09-10 19:44:18
Legacy ID None
System
Full Name 2-Nitrofluoranthene
Short Name 2-nitrofluoranthene
PubChem CID 25760
Formula C16H9NO2
Mass 247.3 u
Point Group Cs
Orientation xy
Aliases Fluoranthene, 2-nitro-
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 |
|---|---|---|---|---|---|---|---|
| 1240 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix