TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.320 | 3.905 eV |
| ▸ | S2 | — | 0.154 | 4.006 eV |
| ▸ | S3 | — | 0.006 | 4.646 eV |
| ▸ | S4 | — | 0.063 | 4.945 eV |
| ▸ | S5 | — | 0.300 | 5.204 eV |
| ▸ | S6 | — | 0.065 | 5.312 eV |
| ▸ | S7 | — | 0.004 | 5.542 eV |
| ▸ | S8 | — | 0.141 | 5.690 eV |
| ▸ | S9 | — | 0.031 | 5.801 eV |
| ▸ | S10 | — | 1.171 | 6.011 eV |
| ▸ | S11 | — | 0.014 | 6.141 eV |
| ▸ | S12 | — | 0.166 | 6.219 eV |
| ▸ | S13 | — | 0.005 | 6.389 eV |
| ▸ | S14 | — | 0.099 | 6.484 eV |
| ▸ | S15 | — | 0.001 | 6.677 eV |
| ▸ | S16 | — | 0.029 | 6.713 eV |
| ▸ | S17 | — | 0.035 | 6.732 eV |
| ▸ | S18 | — | 0.014 | 6.791 eV |
| ▸ | S19 | — | 0.205 | 6.909 eV |
| ▸ | S20 | — | 0.103 | 6.949 eV |
| ▸ | S21 | — | 0.005 | 7.051 eV |
| ▸ | S22 | — | 0.164 | 7.073 eV |
| ▸ | S23 | — | 0.035 | 7.102 eV |
| ▸ | S24 | — | 0.028 | 7.146 eV |
| ▸ | S25 | — | 0.979 | 7.262 eV |
| ▸ | S26 | — | 0.114 | 7.276 eV |
| ▸ | S27 | — | 0.067 | 7.375 eV |
| ▸ | S28 | — | 0.001 | 7.407 eV |
| ▸ | S29 | — | 0.029 | 7.509 eV |
| ▸ | S30 | — | 0.003 | 7.568 eV |
| ▸ | S31 | — | 0.021 | 7.602 eV |
| ▸ | S32 | — | 0.077 | 7.649 eV |
| ▸ | S33 | — | 0.006 | 7.661 eV |
| ▸ | S34 | — | 0.177 | 7.718 eV |
| ▸ | S35 | — | 0.025 | 7.733 eV |
| ▸ | S36 | — | 0.016 | 7.812 eV |
| ▸ | S37 | — | 0.502 | 7.847 eV |
| ▸ | S38 | — | 0.397 | 7.871 eV |
| ▸ | S39 | — | 0.063 | 7.900 eV |
| ▸ | S40 | — | 0.097 | 7.943 eV |
| ▸ | S41 | — | 0.005 | 7.956 eV |
| ▸ | S42 | — | 0.001 | 7.969 eV |
| ▸ | S43 | — | 0.015 | 7.992 eV |
| ▸ | S44 | — | 0.006 | 8.036 eV |
| ▸ | S45 | — | 0.032 | 8.049 eV |
| ▸ | S46 | — | 0.033 | 8.097 eV |
| ▸ | S47 | — | 0.004 | 8.136 eV |
| ▸ | S48 | — | 0.030 | 8.183 eV |
| ▸ | S49 | — | 0.004 | 8.208 eV |
| ▸ | S50 | — | 0.008 | 8.282 eV |
| ▸ | S51 | — | 0.001 | 8.355 eV |
| ▸ | S52 | — | 0.068 | 8.401 eV |
| ▸ | S53 | — | 0.001 | 8.415 eV |
| ▸ | S54 | — | 0.180 | 8.463 eV |
| ▸ | S55 | — | 0.005 | 8.483 eV |
| ▸ | S56 | — | 0.017 | 8.505 eV |
| ▸ | S57 | — | 0.007 | 8.542 eV |
| ▸ | S58 | — | 0.015 | 8.550 eV |
| ▸ | S59 | — | 0.022 | 8.586 eV |
| ▸ | S60 | — | 0.005 | 8.641 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20388.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:46:48
Added 2026-09-10 21:07:43
Legacy ID None
System
Full Name N,N-dimethylpyren-1-amine
Short Name N,N-dimethylpyren-1-amine
PubChem CID 145792
Formula C18H15N
Mass 245.3 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1619 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix