TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.018 | 3.865 eV |
| ▸ | S2 | A' | 0.278 | 4.127 eV |
| ▸ | S3 | A' | 0.030 | 4.537 eV |
| ▸ | S4 | A' | 0.349 | 5.039 eV |
| ▸ | S5 | A' | 0.069 | 5.500 eV |
| ▸ | S6 | A' | 0.132 | 5.596 eV |
| ▸ | S7 | A' | 0.496 | 6.017 eV |
| ▸ | S8 | A' | 0.441 | 6.091 eV |
| ▸ | S9 | A" | 0.001 | 6.454 eV |
| ▸ | S10 | A' | 0.652 | 6.476 eV |
| ▸ | S11 | A" | 0.000 | 6.495 eV |
| ▸ | S12 | A' | 0.015 | 6.615 eV |
| ▸ | S13 | A' | 0.003 | 6.714 eV |
| ▸ | S14 | A' | 0.470 | 6.767 eV |
| ▸ | S15 | A' | 0.021 | 6.828 eV |
| ▸ | S16 | A" | 0.002 | 7.025 eV |
| ▸ | S17 | A" | 0.000 | 7.080 eV |
| ▸ | S18 | A" | 0.001 | 7.233 eV |
| ▸ | S19 | A" | 0.001 | 7.288 eV |
| ▸ | S20 | A" | 0.001 | 7.317 eV |
| ▸ | S21 | A' | 0.694 | 7.317 eV |
| ▸ | S22 | A' | 0.019 | 7.421 eV |
| ▸ | S23 | A" | 0.007 | 7.430 eV |
| ▸ | S24 | A' | 0.056 | 7.537 eV |
| ▸ | S25 | A" | 0.000 | 7.584 eV |
| ▸ | S26 | A' | 0.431 | 7.641 eV |
| ▸ | S27 | A" | 0.001 | 7.660 eV |
| ▸ | S28 | A" | 0.000 | 7.676 eV |
| ▸ | S29 | A' | 0.415 | 7.705 eV |
| ▸ | S30 | A" | 0.002 | 7.725 eV |
| ▸ | S31 | A' | 0.304 | 7.796 eV |
| ▸ | S32 | A" | 0.000 | 7.882 eV |
| ▸ | S33 | A" | 0.001 | 7.900 eV |
| ▸ | S34 | A" | 0.000 | 7.942 eV |
| ▸ | S35 | A' | 0.294 | 7.975 eV |
| ▸ | S36 | A" | 0.001 | 8.006 eV |
| ▸ | S37 | A' | 0.002 | 8.031 eV |
| ▸ | S38 | A" | 0.001 | 8.056 eV |
| ▸ | S39 | A" | 0.000 | 8.085 eV |
| ▸ | S40 | A" | 0.000 | 8.114 eV |
| ▸ | S41 | A" | 0.002 | 8.133 eV |
| ▸ | S42 | A" | 0.000 | 8.206 eV |
| ▸ | S43 | A' | 0.060 | 8.243 eV |
| ▸ | S44 | A" | 0.000 | 8.294 eV |
| ▸ | S45 | A" | 0.007 | 8.348 eV |
| ▸ | S46 | A" | 0.000 | 8.376 eV |
| ▸ | S47 | A' | 0.011 | 8.390 eV |
| ▸ | S48 | A" | 0.002 | 8.473 eV |
| ▸ | S49 | A" | 0.000 | 8.523 eV |
| ▸ | S50 | A' | 0.015 | 8.536 eV |
| ▸ | S51 | A" | 0.008 | 8.560 eV |
| ▸ | S52 | A" | 0.004 | 8.667 eV |
| ▸ | S53 | A" | 0.000 | 8.693 eV |
| ▸ | S54 | A' | 0.048 | 8.704 eV |
| ▸ | S55 | A' | 0.011 | 8.730 eV |
| ▸ | S56 | A' | 0.033 | 8.746 eV |
| ▸ | S57 | A" | 0.000 | 8.752 eV |
| ▸ | S58 | A" | 0.000 | 8.777 eV |
| ▸ | S59 | A" | 0.000 | 8.813 eV |
| ▸ | S60 | A" | 0.000 | 8.832 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18881.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:30:23
Added 2026-09-10 19:55:16
Legacy ID None
System
Full Name 3-Ethylfluoranthene
Short Name 3-ethylfluoranthene
PubChem CID 21273698
Formula C18H14
Mass 230.3 u
Point Group Cs
Orientation xy
Aliases Fluoranthene, 3-ethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1297 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix