TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.689 eV |
| ▸ | S2 | A' | 0.315 | 3.952 eV |
| ▸ | S3 | A' | 0.108 | 4.015 eV |
| ▸ | S4 | A' | 0.010 | 4.458 eV |
| ▸ | S5 | A' | 0.165 | 4.769 eV |
| ▸ | S6 | A' | 0.018 | 4.921 eV |
| ▸ | S7 | A" | 0.000 | 4.958 eV |
| ▸ | S8 | A' | 0.989 | 5.191 eV |
| ▸ | S9 | A' | 0.018 | 5.339 eV |
| ▸ | S10 | A" | 0.000 | 5.385 eV |
| ▸ | S11 | A' | 1.084 | 5.548 eV |
| ▸ | S12 | A' | 0.523 | 5.717 eV |
| ▸ | S13 | A' | 0.040 | 5.740 eV |
| ▸ | S14 | A' | 0.509 | 5.952 eV |
| ▸ | S15 | A" | 0.000 | 6.061 eV |
| ▸ | S16 | A' | 0.051 | 6.088 eV |
| ▸ | S17 | A' | 0.005 | 6.355 eV |
| ▸ | S18 | A' | 0.043 | 6.372 eV |
| ▸ | S19 | A" | 0.002 | 6.466 eV |
| ▸ | S20 | A' | 0.147 | 6.479 eV |
| ▸ | S21 | A' | 0.137 | 6.633 eV |
| ▸ | S22 | A" | 0.000 | 6.760 eV |
| ▸ | S23 | A' | 0.035 | 6.766 eV |
| ▸ | S24 | A' | 0.285 | 6.811 eV |
| ▸ | S25 | A" | 0.000 | 6.827 eV |
| ▸ | S26 | A' | 0.109 | 6.853 eV |
| ▸ | S27 | A' | 0.061 | 6.927 eV |
| ▸ | S28 | A' | 0.269 | 7.031 eV |
| ▸ | S29 | A" | 0.000 | 7.045 eV |
| ▸ | S30 | A" | 0.000 | 7.108 eV |
| ▸ | S31 | A' | 0.156 | 7.191 eV |
| ▸ | S32 | A" | 0.003 | 7.246 eV |
| ▸ | S33 | A' | 0.175 | 7.259 eV |
| ▸ | S34 | A' | 0.037 | 7.353 eV |
| ▸ | S35 | A" | 0.001 | 7.354 eV |
| ▸ | S36 | A' | 0.034 | 7.365 eV |
| ▸ | S37 | A" | 0.000 | 7.375 eV |
| ▸ | S38 | A' | 0.254 | 7.455 eV |
| ▸ | S39 | A" | 0.000 | 7.494 eV |
| ▸ | S40 | A" | 0.001 | 7.511 eV |
| ▸ | S41 | A" | 0.000 | 7.517 eV |
| ▸ | S42 | A" | 0.001 | 7.546 eV |
| ▸ | S43 | A' | 0.095 | 7.548 eV |
| ▸ | S44 | A' | 0.136 | 7.568 eV |
| ▸ | S45 | A' | 0.018 | 7.588 eV |
| ▸ | S46 | A' | 0.091 | 7.666 eV |
| ▸ | S47 | A" | 0.002 | 7.703 eV |
| ▸ | S48 | A" | 0.000 | 7.715 eV |
| ▸ | S49 | A" | 0.000 | 7.778 eV |
| ▸ | S50 | A" | 0.002 | 7.783 eV |
| ▸ | S51 | A' | 0.235 | 7.785 eV |
| ▸ | S52 | A" | 0.002 | 7.822 eV |
| ▸ | S53 | A" | 0.002 | 7.845 eV |
| ▸ | S54 | A" | 0.000 | 7.875 eV |
| ▸ | S55 | A" | 0.006 | 7.909 eV |
| ▸ | S56 | A' | 0.016 | 7.960 eV |
| ▸ | S57 | A" | 0.002 | 8.000 eV |
| ▸ | S58 | A" | 0.000 | 8.004 eV |
| ▸ | S59 | A" | 0.005 | 8.083 eV |
| ▸ | S60 | A' | 0.023 | 8.086 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24972.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:04:03
Added 2026-09-10 09:26:59
Legacy ID None
System
Full Name 11-Methylphenanthro[9,10-b]quinoxaline
Short Name 11-methylphenanthro[9,10-b]quinoxaline
PubChem CID 294851
Formula C21H14N2
Mass 294.4 u
Point Group Cs
Orientation xy
Aliases 11-methyldibenzo[a,c]phenazine
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 |
|---|---|---|---|---|---|---|---|
| 1099 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix