TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.010 | 2.715 eV |
| ▸ | S2 | — | 0.148 | 3.682 eV |
| ▸ | S3 | — | 0.103 | 4.692 eV |
| ▸ | S4 | — | 0.022 | 4.708 eV |
| ▸ | S5 | — | 0.824 | 4.844 eV |
| ▸ | S6 | — | 0.394 | 4.934 eV |
| ▸ | S7 | — | 0.003 | 5.158 eV |
| ▸ | S8 | — | 0.002 | 5.233 eV |
| ▸ | S9 | — | 0.090 | 5.432 eV |
| ▸ | S10 | — | 0.006 | 5.549 eV |
| ▸ | S11 | — | 1.418 | 5.591 eV |
| ▸ | S12 | — | 0.020 | 5.719 eV |
| ▸ | S13 | — | 0.014 | 6.181 eV |
| ▸ | S14 | — | 0.017 | 6.213 eV |
| ▸ | S15 | — | 0.002 | 6.271 eV |
| ▸ | S16 | — | 0.157 | 6.417 eV |
| ▸ | S17 | — | 0.000 | 6.491 eV |
| ▸ | S18 | — | 0.049 | 6.509 eV |
| ▸ | S19 | — | 0.006 | 6.518 eV |
| ▸ | S20 | — | 0.001 | 6.558 eV |
| ▸ | S21 | — | 0.013 | 6.616 eV |
| ▸ | S22 | — | 0.000 | 6.867 eV |
| ▸ | S23 | — | 0.003 | 6.901 eV |
| ▸ | S24 | — | 0.008 | 6.921 eV |
| ▸ | S25 | — | 0.000 | 6.972 eV |
| ▸ | S26 | — | 0.001 | 7.038 eV |
| ▸ | S27 | — | 0.193 | 7.113 eV |
| ▸ | S28 | — | 0.230 | 7.132 eV |
| ▸ | S29 | — | 0.123 | 7.157 eV |
| ▸ | S30 | — | 0.158 | 7.225 eV |
| ▸ | S31 | — | 0.000 | 7.320 eV |
| ▸ | S32 | — | 0.123 | 7.377 eV |
| ▸ | S33 | — | 0.006 | 7.416 eV |
| ▸ | S34 | — | 0.159 | 7.536 eV |
| ▸ | S35 | — | 0.001 | 7.562 eV |
| ▸ | S36 | — | 0.002 | 7.583 eV |
| ▸ | S37 | — | 0.017 | 7.665 eV |
| ▸ | S38 | — | 0.001 | 7.705 eV |
| ▸ | S39 | — | 0.069 | 7.722 eV |
| ▸ | S40 | — | 0.007 | 7.757 eV |
| ▸ | S41 | — | 0.005 | 7.777 eV |
| ▸ | S42 | — | 0.260 | 7.816 eV |
| ▸ | S43 | — | 0.251 | 7.823 eV |
| ▸ | S44 | — | 0.001 | 7.918 eV |
| ▸ | S45 | — | 0.003 | 7.976 eV |
| ▸ | S46 | — | 0.016 | 8.007 eV |
| ▸ | S47 | — | 0.117 | 8.009 eV |
| ▸ | S48 | — | 0.036 | 8.042 eV |
| ▸ | S49 | — | 0.036 | 8.072 eV |
| ▸ | S50 | — | 0.016 | 8.100 eV |
| ▸ | S51 | — | 0.012 | 8.110 eV |
| ▸ | S52 | — | 0.009 | 8.153 eV |
| ▸ | S53 | — | 0.019 | 8.202 eV |
| ▸ | S54 | — | 0.017 | 8.244 eV |
| ▸ | S55 | — | 0.117 | 8.304 eV |
| ▸ | S56 | — | 0.017 | 8.329 eV |
| ▸ | S57 | — | 0.014 | 8.388 eV |
| ▸ | S58 | — | 0.030 | 8.392 eV |
| ▸ | S59 | — | 0.007 | 8.410 eV |
| ▸ | S60 | — | 0.107 | 8.421 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21801.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:14:40
Added 2026-09-10 21:28:52
Legacy ID None
System
Full Name N-azulen-2-ylpyridine-3-carboxamide
Short Name n-azulen-2-ylpyridine-3-carboxamide
PubChem CID 168284871
Formula C16H12N2O
Mass 248.3 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 |
|---|---|---|---|---|---|---|---|
| 1702 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix