TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.025 | 4.078 eV |
| ▸ | S2 | A' | 0.055 | 4.097 eV |
| ▸ | S3 | A" | 0.002 | 4.498 eV |
| ▸ | S4 | A' | 0.006 | 4.621 eV |
| ▸ | S5 | A' | 0.216 | 4.753 eV |
| ▸ | S6 | A' | 0.068 | 4.955 eV |
| ▸ | S7 | A' | 1.656 | 5.125 eV |
| ▸ | S8 | A' | 0.439 | 5.345 eV |
| ▸ | S9 | A" | 0.000 | 5.648 eV |
| ▸ | S10 | A' | 0.245 | 5.669 eV |
| ▸ | S11 | A' | 0.289 | 5.715 eV |
| ▸ | S12 | A' | 0.064 | 5.762 eV |
| ▸ | S13 | A' | 0.229 | 5.976 eV |
| ▸ | S14 | A' | 0.025 | 6.027 eV |
| ▸ | S15 | A' | 0.119 | 6.199 eV |
| ▸ | S16 | A' | 0.137 | 6.325 eV |
| ▸ | S17 | A' | 0.056 | 6.486 eV |
| ▸ | S18 | A" | 0.003 | 6.500 eV |
| ▸ | S19 | A' | 0.300 | 6.709 eV |
| ▸ | S20 | A' | 0.019 | 6.746 eV |
| ▸ | S21 | A' | 0.145 | 6.772 eV |
| ▸ | S22 | A' | 0.067 | 6.798 eV |
| ▸ | S23 | A' | 0.573 | 6.837 eV |
| ▸ | S24 | A" | 0.000 | 6.896 eV |
| ▸ | S25 | A" | 0.000 | 6.930 eV |
| ▸ | S26 | A' | 0.036 | 6.946 eV |
| ▸ | S27 | A' | 0.006 | 7.030 eV |
| ▸ | S28 | A" | 0.000 | 7.073 eV |
| ▸ | S29 | A' | 0.685 | 7.117 eV |
| ▸ | S30 | A' | 0.026 | 7.141 eV |
| ▸ | S31 | A" | 0.000 | 7.205 eV |
| ▸ | S32 | A' | 0.007 | 7.286 eV |
| ▸ | S33 | A" | 0.000 | 7.322 eV |
| ▸ | S34 | A" | 0.000 | 7.357 eV |
| ▸ | S35 | A' | 0.035 | 7.389 eV |
| ▸ | S36 | A" | 0.001 | 7.402 eV |
| ▸ | S37 | A" | 0.001 | 7.405 eV |
| ▸ | S38 | A" | 0.000 | 7.467 eV |
| ▸ | S39 | A" | 0.004 | 7.477 eV |
| ▸ | S40 | A' | 0.126 | 7.518 eV |
| ▸ | S41 | A" | 0.003 | 7.521 eV |
| ▸ | S42 | A' | 0.005 | 7.589 eV |
| ▸ | S43 | A" | 0.002 | 7.631 eV |
| ▸ | S44 | A" | 0.000 | 7.645 eV |
| ▸ | S45 | A' | 0.062 | 7.655 eV |
| ▸ | S46 | A' | 0.138 | 7.685 eV |
| ▸ | S47 | A' | 0.168 | 7.738 eV |
| ▸ | S48 | A" | 0.002 | 7.740 eV |
| ▸ | S49 | A" | 0.000 | 7.843 eV |
| ▸ | S50 | A" | 0.001 | 7.860 eV |
| ▸ | S51 | A" | 0.000 | 7.899 eV |
| ▸ | S52 | A' | 0.021 | 8.000 eV |
| ▸ | S53 | A" | 0.000 | 8.001 eV |
| ▸ | S54 | A' | 0.002 | 8.035 eV |
| ▸ | S55 | A" | 0.001 | 8.048 eV |
| ▸ | S56 | A" | 0.001 | 8.071 eV |
| ▸ | S57 | A" | 0.001 | 8.101 eV |
| ▸ | S58 | A' | 0.028 | 8.194 eV |
| ▸ | S59 | A" | 0.007 | 8.209 eV |
| ▸ | S60 | A" | 0.000 | 8.229 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23466.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:48:41
Added 2026-09-10 21:37:42
Legacy ID None
System
Full Name Phenanthro[9,10-g]quinoline
Short Name phenanthro[9,10-g]quinoline
PubChem CID 186200
Formula C21H13N
Mass 279.3 u
Point Group Cs
Orientation xy
Aliases phenanthro [9,10-g]quinoline
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 |
|---|---|---|---|---|---|---|---|
| 1734 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix