TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.006 | 3.892 eV |
| ▸ | S2 | — | 0.114 | 4.010 eV |
| ▸ | S3 | — | 0.064 | 4.126 eV |
| ▸ | S4 | — | 0.120 | 4.385 eV |
| ▸ | S5 | — | 0.153 | 4.510 eV |
| ▸ | S6 | — | 0.086 | 4.599 eV |
| ▸ | S7 | — | 0.114 | 4.698 eV |
| ▸ | S8 | — | 0.018 | 5.310 eV |
| ▸ | S9 | — | 0.048 | 5.643 eV |
| ▸ | S10 | — | 0.079 | 5.761 eV |
| ▸ | S11 | — | 0.105 | 5.942 eV |
| ▸ | S12 | — | 0.277 | 6.042 eV |
| ▸ | S13 | — | 0.321 | 6.200 eV |
| ▸ | S14 | — | 0.268 | 6.323 eV |
| ▸ | S15 | — | 0.000 | 6.352 eV |
| ▸ | S16 | — | 0.003 | 6.494 eV |
| ▸ | S17 | — | 0.797 | 6.657 eV |
| ▸ | S18 | — | 0.047 | 6.715 eV |
| ▸ | S19 | — | 0.133 | 6.740 eV |
| ▸ | S20 | — | 0.009 | 6.802 eV |
| ▸ | S21 | — | 0.279 | 6.883 eV |
| ▸ | S22 | — | 0.025 | 6.928 eV |
| ▸ | S23 | — | 0.012 | 7.044 eV |
| ▸ | S24 | — | 0.201 | 7.112 eV |
| ▸ | S25 | — | 0.105 | 7.145 eV |
| ▸ | S26 | — | 0.006 | 7.263 eV |
| ▸ | S27 | — | 0.009 | 7.291 eV |
| ▸ | S28 | — | 0.069 | 7.356 eV |
| ▸ | S29 | — | 0.147 | 7.378 eV |
| ▸ | S30 | — | 0.001 | 7.398 eV |
| ▸ | S31 | — | 0.098 | 7.544 eV |
| ▸ | S32 | — | 0.287 | 7.558 eV |
| ▸ | S33 | — | 0.349 | 7.597 eV |
| ▸ | S34 | — | 0.214 | 7.603 eV |
| ▸ | S35 | — | 0.005 | 7.683 eV |
| ▸ | S36 | — | 0.001 | 7.743 eV |
| ▸ | S37 | — | 0.195 | 7.794 eV |
| ▸ | S38 | — | 0.024 | 7.809 eV |
| ▸ | S39 | — | 0.030 | 7.833 eV |
| ▸ | S40 | — | 0.006 | 7.888 eV |
| ▸ | S41 | — | 0.007 | 7.907 eV |
| ▸ | S42 | — | 0.222 | 8.006 eV |
| ▸ | S43 | — | 0.193 | 8.031 eV |
| ▸ | S44 | — | 0.055 | 8.052 eV |
| ▸ | S45 | — | 0.009 | 8.089 eV |
| ▸ | S46 | — | 0.034 | 8.140 eV |
| ▸ | S47 | — | 0.015 | 8.163 eV |
| ▸ | S48 | — | 0.018 | 8.170 eV |
| ▸ | S49 | — | 0.059 | 8.207 eV |
| ▸ | S50 | — | 0.001 | 8.246 eV |
| ▸ | S51 | — | 0.009 | 8.267 eV |
| ▸ | S52 | — | 0.002 | 8.350 eV |
| ▸ | S53 | — | 0.041 | 8.395 eV |
| ▸ | S54 | — | 0.057 | 8.422 eV |
| ▸ | S55 | — | 0.026 | 8.449 eV |
| ▸ | S56 | — | 0.070 | 8.498 eV |
| ▸ | S57 | — | 0.000 | 8.511 eV |
| ▸ | S58 | — | 0.007 | 8.569 eV |
| ▸ | S59 | — | 0.017 | 8.617 eV |
| ▸ | S60 | — | 0.004 | 8.641 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 11:55:13
Added 2026-09-10 20:15:18
Legacy ID None
System
Full Name 7-Nitrofluoranthene
Short Name 7-nitrofluoranthene
PubChem CID 25761
Formula C16H9NO2
Mass 247.3 u
Point Group C1
Orientation xy
Aliases Fluoranthene, 7-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 |
|---|---|---|---|---|---|---|---|
| 1401 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix