TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.005 | 3.512 eV |
| ▸ | S2 | — | 0.181 | 3.796 eV |
| ▸ | S3 | — | 0.030 | 4.026 eV |
| ▸ | S4 | — | 0.054 | 4.442 eV |
| ▸ | S5 | — | 0.008 | 4.586 eV |
| ▸ | S6 | — | 0.140 | 4.771 eV |
| ▸ | S7 | — | 0.009 | 5.026 eV |
| ▸ | S8 | — | 0.474 | 5.215 eV |
| ▸ | S9 | — | 0.014 | 5.674 eV |
| ▸ | S10 | — | 0.076 | 5.747 eV |
| ▸ | S11 | — | 0.516 | 5.840 eV |
| ▸ | S12 | — | 0.027 | 6.135 eV |
| ▸ | S13 | — | 0.008 | 6.229 eV |
| ▸ | S14 | — | 0.187 | 6.283 eV |
| ▸ | S15 | — | 0.192 | 6.364 eV |
| ▸ | S16 | — | 0.015 | 6.446 eV |
| ▸ | S17 | — | 0.230 | 6.516 eV |
| ▸ | S18 | — | 0.073 | 6.599 eV |
| ▸ | S19 | — | 0.197 | 6.699 eV |
| ▸ | S20 | — | 0.005 | 6.787 eV |
| ▸ | S21 | — | 0.171 | 6.808 eV |
| ▸ | S22 | — | 0.195 | 6.880 eV |
| ▸ | S23 | — | 0.007 | 6.896 eV |
| ▸ | S24 | — | 0.321 | 7.009 eV |
| ▸ | S25 | — | 0.003 | 7.124 eV |
| ▸ | S26 | — | 0.013 | 7.200 eV |
| ▸ | S27 | — | 0.002 | 7.394 eV |
| ▸ | S28 | — | 0.066 | 7.407 eV |
| ▸ | S29 | — | 0.116 | 7.448 eV |
| ▸ | S30 | — | 0.012 | 7.489 eV |
| ▸ | S31 | — | 0.385 | 7.518 eV |
| ▸ | S32 | — | 0.297 | 7.567 eV |
| ▸ | S33 | — | 0.201 | 7.619 eV |
| ▸ | S34 | — | 0.029 | 7.664 eV |
| ▸ | S35 | — | 0.061 | 7.689 eV |
| ▸ | S36 | — | 0.235 | 7.733 eV |
| ▸ | S37 | — | 0.008 | 7.763 eV |
| ▸ | S38 | — | 0.012 | 7.826 eV |
| ▸ | S39 | — | 0.171 | 7.848 eV |
| ▸ | S40 | — | 0.004 | 7.920 eV |
| ▸ | S41 | — | 0.178 | 7.970 eV |
| ▸ | S42 | — | 0.366 | 7.984 eV |
| ▸ | S43 | — | 0.034 | 8.068 eV |
| ▸ | S44 | — | 0.021 | 8.079 eV |
| ▸ | S45 | — | 0.003 | 8.126 eV |
| ▸ | S46 | — | 0.015 | 8.155 eV |
| ▸ | S47 | — | 0.016 | 8.171 eV |
| ▸ | S48 | — | 0.043 | 8.213 eV |
| ▸ | S49 | — | 0.001 | 8.262 eV |
| ▸ | S50 | — | 0.002 | 8.314 eV |
| ▸ | S51 | — | 0.001 | 8.339 eV |
| ▸ | S52 | — | 0.003 | 8.375 eV |
| ▸ | S53 | — | 0.007 | 8.393 eV |
| ▸ | S54 | — | 0.016 | 8.445 eV |
| ▸ | S55 | — | 0.067 | 8.515 eV |
| ▸ | S56 | — | 0.017 | 8.524 eV |
| ▸ | S57 | — | 0.002 | 8.560 eV |
| ▸ | S58 | — | 0.001 | 8.587 eV |
| ▸ | S59 | — | 0.034 | 8.610 eV |
| ▸ | S60 | — | 0.038 | 8.634 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22308.19
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:04:35
Added 2026-09-10 19:29:44
Legacy ID None
System
Full Name 1-Nitrofluoranthene
Short Name 1-nitrofluoranthene
PubChem CID 25759
Formula C16H9NO2
Mass 247.3 u
Point Group C1
Orientation xy
Aliases
Fluoranthene, 1-nitro-
NITROFLUORANTHENE
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 |
|---|---|---|---|---|---|---|---|
| 1158 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix