TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.011 | 3.866 eV |
| ▸ | S2 | A" | 0.000 | 4.018 eV |
| ▸ | S3 | A' | 0.282 | 4.126 eV |
| ▸ | S4 | A' | 0.029 | 4.543 eV |
| ▸ | S5 | A' | 0.346 | 5.056 eV |
| ▸ | S6 | A" | 0.000 | 5.439 eV |
| ▸ | S7 | A' | 0.059 | 5.494 eV |
| ▸ | S8 | A' | 0.150 | 5.597 eV |
| ▸ | S9 | A' | 0.380 | 6.029 eV |
| ▸ | S10 | A' | 0.563 | 6.098 eV |
| ▸ | S11 | A" | 0.000 | 6.193 eV |
| ▸ | S12 | A' | 0.078 | 6.463 eV |
| ▸ | S13 | A' | 0.611 | 6.493 eV |
| ▸ | S14 | A" | 0.000 | 6.546 eV |
| ▸ | S15 | A' | 0.015 | 6.684 eV |
| ▸ | S16 | A" | 0.000 | 6.698 eV |
| ▸ | S17 | A' | 0.011 | 6.728 eV |
| ▸ | S18 | A' | 0.297 | 6.769 eV |
| ▸ | S19 | A' | 0.199 | 6.813 eV |
| ▸ | S20 | A" | 0.000 | 7.105 eV |
| ▸ | S21 | A" | 0.000 | 7.194 eV |
| ▸ | S22 | A" | 0.001 | 7.294 eV |
| ▸ | S23 | A' | 0.491 | 7.305 eV |
| ▸ | S24 | A" | 0.000 | 7.332 eV |
| ▸ | S25 | A' | 0.116 | 7.338 eV |
| ▸ | S26 | A" | 0.002 | 7.380 eV |
| ▸ | S27 | A" | 0.000 | 7.389 eV |
| ▸ | S28 | A" | 0.007 | 7.501 eV |
| ▸ | S29 | A" | 0.006 | 7.548 eV |
| ▸ | S30 | A' | 0.046 | 7.559 eV |
| ▸ | S31 | A' | 0.218 | 7.619 eV |
| ▸ | S32 | A' | 0.191 | 7.643 eV |
| ▸ | S33 | A" | 0.002 | 7.660 eV |
| ▸ | S34 | A" | 0.002 | 7.702 eV |
| ▸ | S35 | A' | 0.545 | 7.770 eV |
| ▸ | S36 | A' | 0.273 | 7.783 eV |
| ▸ | S37 | A" | 0.003 | 7.809 eV |
| ▸ | S38 | A' | 0.137 | 7.812 eV |
| ▸ | S39 | A" | 0.001 | 7.815 eV |
| ▸ | S40 | A" | 0.000 | 7.937 eV |
| ▸ | S41 | A' | 0.077 | 7.939 eV |
| ▸ | S42 | A' | 0.082 | 7.967 eV |
| ▸ | S43 | A' | 0.054 | 8.055 eV |
| ▸ | S44 | A" | 0.001 | 8.060 eV |
| ▸ | S45 | A" | 0.000 | 8.076 eV |
| ▸ | S46 | A' | 0.022 | 8.096 eV |
| ▸ | S47 | A" | 0.001 | 8.105 eV |
| ▸ | S48 | A" | 0.000 | 8.141 eV |
| ▸ | S49 | A" | 0.000 | 8.179 eV |
| ▸ | S50 | A" | 0.000 | 8.206 eV |
| ▸ | S51 | A" | 0.000 | 8.249 eV |
| ▸ | S52 | A" | 0.002 | 8.266 eV |
| ▸ | S53 | A" | 0.001 | 8.323 eV |
| ▸ | S54 | A' | 0.046 | 8.396 eV |
| ▸ | S55 | A" | 0.001 | 8.441 eV |
| ▸ | S56 | A" | 0.002 | 8.448 eV |
| ▸ | S57 | A" | 0.003 | 8.463 eV |
| ▸ | S58 | A' | 0.007 | 8.510 eV |
| ▸ | S59 | A' | 0.018 | 8.590 eV |
| ▸ | S60 | A" | 0.000 | 8.606 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20387.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:28:20
Added 2026-09-10 21:07:31
Legacy ID None
System
Full Name N,N-dimethylfluoranthen-3-amine
Short Name N,N-dimethylfluoranthen-3-amine
PubChem CID 10514519
Formula C18H15N
Mass 245.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1618 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix