TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.010 | 3.872 eV |
| ▸ | S2 | A' | 0.296 | 3.978 eV |
| ▸ | S3 | A" | 0.000 | 4.087 eV |
| ▸ | S4 | A' | 0.132 | 4.529 eV |
| ▸ | S5 | A" | 0.000 | 4.609 eV |
| ▸ | S6 | A' | 0.408 | 4.796 eV |
| ▸ | S7 | A' | 0.073 | 4.915 eV |
| ▸ | S8 | A' | 0.128 | 5.431 eV |
| ▸ | S9 | A' | 0.141 | 5.542 eV |
| ▸ | S10 | A' | 0.220 | 5.849 eV |
| ▸ | S11 | A' | 0.070 | 5.880 eV |
| ▸ | S12 | A' | 0.258 | 6.193 eV |
| ▸ | S13 | A' | 0.298 | 6.305 eV |
| ▸ | S14 | A" | 0.000 | 6.427 eV |
| ▸ | S15 | A" | 0.000 | 6.446 eV |
| ▸ | S16 | A' | 0.623 | 6.451 eV |
| ▸ | S17 | A' | 0.171 | 6.621 eV |
| ▸ | S18 | A' | 0.007 | 6.753 eV |
| ▸ | S19 | A" | 0.000 | 6.812 eV |
| ▸ | S20 | A' | 0.218 | 6.869 eV |
| ▸ | S21 | A' | 0.138 | 6.923 eV |
| ▸ | S22 | A" | 0.000 | 6.970 eV |
| ▸ | S23 | A' | 0.160 | 7.144 eV |
| ▸ | S24 | A" | 0.000 | 7.181 eV |
| ▸ | S25 | A' | 0.213 | 7.233 eV |
| ▸ | S26 | A" | 0.002 | 7.390 eV |
| ▸ | S27 | A" | 0.000 | 7.413 eV |
| ▸ | S28 | A' | 0.150 | 7.422 eV |
| ▸ | S29 | A" | 0.000 | 7.513 eV |
| ▸ | S30 | A' | 0.052 | 7.523 eV |
| ▸ | S31 | A' | 0.005 | 7.571 eV |
| ▸ | S32 | A" | 0.002 | 7.597 eV |
| ▸ | S33 | A" | 0.000 | 7.609 eV |
| ▸ | S34 | A' | 0.074 | 7.625 eV |
| ▸ | S35 | A" | 0.000 | 7.696 eV |
| ▸ | S36 | A' | 0.451 | 7.707 eV |
| ▸ | S37 | A" | 0.000 | 7.808 eV |
| ▸ | S38 | A" | 0.000 | 7.817 eV |
| ▸ | S39 | A' | 0.494 | 7.882 eV |
| ▸ | S40 | A" | 0.000 | 7.970 eV |
| ▸ | S41 | A" | 0.007 | 8.010 eV |
| ▸ | S42 | A' | 0.022 | 8.022 eV |
| ▸ | S43 | A" | 0.002 | 8.077 eV |
| ▸ | S44 | A" | 0.000 | 8.092 eV |
| ▸ | S45 | A' | 0.476 | 8.111 eV |
| ▸ | S46 | A" | 0.000 | 8.186 eV |
| ▸ | S47 | A' | 0.078 | 8.242 eV |
| ▸ | S48 | A" | 0.001 | 8.283 eV |
| ▸ | S49 | A" | 0.000 | 8.298 eV |
| ▸ | S50 | A' | 0.086 | 8.304 eV |
| ▸ | S51 | A" | 0.000 | 8.379 eV |
| ▸ | S52 | A' | 0.009 | 8.384 eV |
| ▸ | S53 | A" | 0.002 | 8.393 eV |
| ▸ | S54 | A" | 0.000 | 8.405 eV |
| ▸ | S55 | A" | 0.000 | 8.501 eV |
| ▸ | S56 | A" | 0.000 | 8.529 eV |
| ▸ | S57 | A' | 0.122 | 8.556 eV |
| ▸ | S58 | A" | 0.000 | 8.574 eV |
| ▸ | S59 | A" | 0.001 | 8.617 eV |
| ▸ | S60 | A' | 0.019 | 8.642 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22308.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:49:18
Added 2026-09-10 20:20:31
Legacy ID None
System
Full Name 8-Nitrofluoranthene
Short Name 8-nitrofluoranthene
PubChem CID 25762
Formula C16H9NO2
Mass 247.3 u
Point Group Cs
Orientation xy
Aliases FLUORANTHENE, 8-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 |
|---|---|---|---|---|---|---|---|
| 1425 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix