TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.058 | 2.547 eV |
| ▸ | S2 | — | 0.068 | 3.626 eV |
| ▸ | S3 | — | 0.035 | 3.978 eV |
| ▸ | S4 | — | 0.588 | 4.564 eV |
| ▸ | S5 | — | 0.731 | 4.787 eV |
| ▸ | S6 | — | 0.332 | 4.926 eV |
| ▸ | S7 | — | 0.253 | 5.066 eV |
| ▸ | S8 | — | 0.473 | 5.350 eV |
| ▸ | S9 | — | 0.013 | 5.508 eV |
| ▸ | S10 | — | 0.597 | 5.541 eV |
| ▸ | S11 | — | 0.049 | 5.691 eV |
| ▸ | S12 | — | 0.045 | 5.882 eV |
| ▸ | S13 | — | 0.022 | 5.985 eV |
| ▸ | S14 | — | 0.052 | 6.101 eV |
| ▸ | S15 | — | 0.015 | 6.342 eV |
| ▸ | S16 | — | 0.005 | 6.392 eV |
| ▸ | S17 | — | 0.005 | 6.448 eV |
| ▸ | S18 | — | 0.004 | 6.476 eV |
| ▸ | S19 | — | 0.013 | 6.503 eV |
| ▸ | S20 | — | 0.004 | 6.582 eV |
| ▸ | S21 | — | 0.007 | 6.630 eV |
| ▸ | S22 | — | 0.020 | 6.647 eV |
| ▸ | S23 | — | 0.019 | 6.676 eV |
| ▸ | S24 | — | 0.081 | 6.740 eV |
| ▸ | S25 | — | 0.217 | 6.969 eV |
| ▸ | S26 | — | 0.031 | 7.029 eV |
| ▸ | S27 | — | 0.021 | 7.038 eV |
| ▸ | S28 | — | 0.005 | 7.053 eV |
| ▸ | S29 | — | 0.257 | 7.142 eV |
| ▸ | S30 | — | 0.031 | 7.163 eV |
| ▸ | S31 | — | 0.086 | 7.184 eV |
| ▸ | S32 | — | 0.007 | 7.231 eV |
| ▸ | S33 | — | 0.005 | 7.287 eV |
| ▸ | S34 | — | 0.009 | 7.335 eV |
| ▸ | S35 | — | 0.000 | 7.355 eV |
| ▸ | S36 | — | 0.004 | 7.387 eV |
| ▸ | S37 | — | 0.066 | 7.404 eV |
| ▸ | S38 | — | 0.027 | 7.431 eV |
| ▸ | S39 | — | 0.006 | 7.485 eV |
| ▸ | S40 | — | 0.018 | 7.503 eV |
| ▸ | S41 | — | 0.031 | 7.522 eV |
| ▸ | S42 | — | 0.164 | 7.569 eV |
| ▸ | S43 | — | 0.007 | 7.609 eV |
| ▸ | S44 | — | 0.001 | 7.615 eV |
| ▸ | S45 | — | 0.004 | 7.679 eV |
| ▸ | S46 | — | 0.001 | 7.730 eV |
| ▸ | S47 | — | 0.012 | 7.754 eV |
| ▸ | S48 | — | 0.010 | 7.767 eV |
| ▸ | S49 | — | 0.003 | 7.790 eV |
| ▸ | S50 | — | 0.007 | 7.804 eV |
| ▸ | S51 | — | 0.016 | 7.826 eV |
| ▸ | S52 | — | 0.002 | 7.852 eV |
| ▸ | S53 | — | 0.136 | 7.887 eV |
| ▸ | S54 | — | 0.230 | 7.917 eV |
| ▸ | S55 | — | 0.128 | 7.930 eV |
| ▸ | S56 | — | 0.017 | 7.967 eV |
| ▸ | S57 | — | 0.001 | 7.985 eV |
| ▸ | S58 | — | 0.030 | 8.091 eV |
| ▸ | S59 | — | 0.020 | 8.105 eV |
| ▸ | S60 | — | 0.011 | 8.114 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22962.75
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:04:51
Added 2026-09-10 20:46:26
Legacy ID None
System
Full Name N,N,2-trimethyl-17-azatetracyclo[8.7.0.0^{3,7}.0^{11,16}]heptadeca-1(10),2,4,6,8,11,13,15-octaen-8-amine
Short Name CID403544
PubChem CID 403544
Formula C19H18N2
Mass 274.4 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 |
|---|---|---|---|---|---|---|---|
| 1527 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix