TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.575 eV |
| ▸ | S2 | A' | 0.022 | 3.760 eV |
| ▸ | S3 | A' | 0.395 | 3.853 eV |
| ▸ | S4 | A" | 0.000 | 4.060 eV |
| ▸ | S5 | A' | 0.110 | 4.333 eV |
| ▸ | S6 | A" | 0.000 | 4.565 eV |
| ▸ | S7 | A' | 0.372 | 4.725 eV |
| ▸ | S8 | A' | 0.549 | 4.781 eV |
| ▸ | S9 | A" | 0.000 | 4.794 eV |
| ▸ | S10 | A' | 0.158 | 5.024 eV |
| ▸ | S11 | A' | 0.044 | 5.055 eV |
| ▸ | S12 | A" | 0.000 | 5.201 eV |
| ▸ | S13 | A' | 0.477 | 5.359 eV |
| ▸ | S14 | A' | 0.071 | 5.461 eV |
| ▸ | S15 | A' | 0.062 | 5.580 eV |
| ▸ | S16 | A' | 0.141 | 5.715 eV |
| ▸ | S17 | A' | 0.666 | 5.743 eV |
| ▸ | S18 | A' | 0.539 | 5.961 eV |
| ▸ | S19 | A" | 0.001 | 5.982 eV |
| ▸ | S20 | A' | 0.260 | 6.067 eV |
| ▸ | S21 | A' | 0.071 | 6.110 eV |
| ▸ | S22 | A" | 0.000 | 6.232 eV |
| ▸ | S23 | A' | 0.030 | 6.343 eV |
| ▸ | S24 | A" | 0.000 | 6.477 eV |
| ▸ | S25 | A' | 0.075 | 6.516 eV |
| ▸ | S26 | A' | 0.076 | 6.555 eV |
| ▸ | S27 | A' | 0.057 | 6.568 eV |
| ▸ | S28 | A" | 0.000 | 6.578 eV |
| ▸ | S29 | A" | 0.000 | 6.603 eV |
| ▸ | S30 | A' | 0.304 | 6.707 eV |
| ▸ | S31 | A" | 0.001 | 6.726 eV |
| ▸ | S32 | A' | 0.093 | 6.795 eV |
| ▸ | S33 | A" | 0.000 | 6.838 eV |
| ▸ | S34 | A' | 0.021 | 6.845 eV |
| ▸ | S35 | A" | 0.000 | 6.894 eV |
| ▸ | S36 | A' | 0.065 | 6.955 eV |
| ▸ | S37 | A' | 0.031 | 6.992 eV |
| ▸ | S38 | A' | 0.227 | 7.006 eV |
| ▸ | S39 | A" | 0.002 | 7.228 eV |
| ▸ | S40 | A' | 0.150 | 7.234 eV |
| ▸ | S41 | A' | 0.204 | 7.245 eV |
| ▸ | S42 | A' | 0.000 | 7.284 eV |
| ▸ | S43 | A" | 0.000 | 7.348 eV |
| ▸ | S44 | A' | 0.028 | 7.391 eV |
| ▸ | S45 | A' | 0.052 | 7.400 eV |
| ▸ | S46 | A" | 0.000 | 7.420 eV |
| ▸ | S47 | A" | 0.000 | 7.432 eV |
| ▸ | S48 | A' | 0.064 | 7.471 eV |
| ▸ | S49 | A' | 0.205 | 7.481 eV |
| ▸ | S50 | A" | 0.000 | 7.532 eV |
| ▸ | S51 | A' | 0.030 | 7.587 eV |
| ▸ | S52 | A" | 0.000 | 7.599 eV |
| ▸ | S53 | A" | 0.001 | 7.644 eV |
| ▸ | S54 | A' | 0.036 | 7.663 eV |
| ▸ | S55 | A' | 0.223 | 7.690 eV |
| ▸ | S56 | A" | 0.001 | 7.732 eV |
| ▸ | S57 | A" | 0.001 | 7.766 eV |
| ▸ | S58 | A' | 0.016 | 7.769 eV |
| ▸ | S59 | A" | 0.000 | 7.854 eV |
| ▸ | S60 | A' | 0.024 | 7.864 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29468.96
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:53:42
Added 2026-09-10 09:27:16
Legacy ID None
System
Full Name 11-Nitrophenanthro[9,10-b]quinoxaline
Short Name 11-nitrodibenzo(a,c)phenazine
PubChem CID 282543
Formula C20H11N3O2
Mass 325.3 u
Point Group Cs
Orientation xy
Aliases 11-nitrodibenzo[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 |
|---|---|---|---|---|---|---|---|
| 1100 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix