TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.005 | 4.131 eV |
| ▸ | S2 | — | 0.084 | 4.209 eV |
| ▸ | S3 | — | 0.005 | 4.568 eV |
| ▸ | S4 | — | 0.009 | 4.700 eV |
| ▸ | S5 | — | 0.543 | 4.966 eV |
| ▸ | S6 | — | 0.428 | 5.044 eV |
| ▸ | S7 | — | 0.372 | 5.114 eV |
| ▸ | S8 | — | 0.019 | 5.274 eV |
| ▸ | S9 | — | 0.107 | 5.433 eV |
| ▸ | S10 | — | 0.995 | 5.536 eV |
| ▸ | S11 | — | 0.051 | 5.634 eV |
| ▸ | S12 | — | 0.117 | 5.746 eV |
| ▸ | S13 | — | 0.109 | 5.902 eV |
| ▸ | S14 | — | 0.009 | 6.013 eV |
| ▸ | S15 | — | 0.022 | 6.126 eV |
| ▸ | S16 | — | 0.023 | 6.241 eV |
| ▸ | S17 | — | 0.072 | 6.402 eV |
| ▸ | S18 | — | 0.066 | 6.439 eV |
| ▸ | S19 | — | 0.020 | 6.510 eV |
| ▸ | S20 | — | 0.014 | 6.610 eV |
| ▸ | S21 | — | 0.014 | 6.728 eV |
| ▸ | S22 | — | 0.207 | 6.761 eV |
| ▸ | S23 | — | 0.192 | 6.838 eV |
| ▸ | S24 | — | 0.219 | 6.897 eV |
| ▸ | S25 | — | 0.159 | 6.967 eV |
| ▸ | S26 | — | 0.180 | 7.022 eV |
| ▸ | S27 | — | 0.083 | 7.029 eV |
| ▸ | S28 | — | 0.054 | 7.058 eV |
| ▸ | S29 | — | 0.084 | 7.132 eV |
| ▸ | S30 | — | 0.017 | 7.172 eV |
| ▸ | S31 | — | 0.182 | 7.228 eV |
| ▸ | S32 | — | 0.020 | 7.290 eV |
| ▸ | S33 | — | 0.038 | 7.334 eV |
| ▸ | S34 | — | 0.233 | 7.337 eV |
| ▸ | S35 | — | 0.004 | 7.382 eV |
| ▸ | S36 | — | 0.022 | 7.392 eV |
| ▸ | S37 | — | 0.127 | 7.417 eV |
| ▸ | S38 | — | 0.018 | 7.468 eV |
| ▸ | S39 | — | 0.009 | 7.492 eV |
| ▸ | S40 | — | 0.066 | 7.509 eV |
| ▸ | S41 | — | 0.186 | 7.532 eV |
| ▸ | S42 | — | 0.095 | 7.560 eV |
| ▸ | S43 | — | 0.231 | 7.593 eV |
| ▸ | S44 | — | 0.001 | 7.656 eV |
| ▸ | S45 | — | 0.005 | 7.672 eV |
| ▸ | S46 | — | 0.005 | 7.707 eV |
| ▸ | S47 | — | 0.078 | 7.766 eV |
| ▸ | S48 | — | 0.004 | 7.795 eV |
| ▸ | S49 | — | 0.048 | 7.839 eV |
| ▸ | S50 | — | 0.066 | 7.846 eV |
| ▸ | S51 | — | 0.089 | 7.908 eV |
| ▸ | S52 | — | 0.135 | 7.936 eV |
| ▸ | S53 | — | 0.017 | 7.965 eV |
| ▸ | S54 | — | 0.043 | 7.984 eV |
| ▸ | S55 | — | 0.108 | 8.035 eV |
| ▸ | S56 | — | 0.079 | 8.073 eV |
| ▸ | S57 | — | 0.009 | 8.112 eV |
| ▸ | S58 | — | 0.034 | 8.140 eV |
| ▸ | S59 | — | 0.120 | 8.151 eV |
| ▸ | S60 | — | 0.047 | 8.169 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23466.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:57:28
Added 2026-09-10 21:37:57
Legacy ID None
System
Full Name Phenanthro[9,10-f]quinoline
Short Name phenathro(9,10-f)quinoline
PubChem CID 73357740
Formula C21H13N
Mass 279.3 u
Point Group C1
Orientation xy
Aliases 19-azapentacyclo[12.8.0.0^{2,7}.0^{8,13}.0^{15,20}]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
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 |
|---|---|---|---|---|---|---|---|
| 1735 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix