TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.478 eV |
| ▸ | S2 | A' | 0.100 | 3.762 eV |
| ▸ | S3 | A' | 0.205 | 4.126 eV |
| ▸ | S4 | A' | 0.002 | 4.670 eV |
| ▸ | S5 | A" | 0.000 | 5.166 eV |
| ▸ | S6 | A" | 0.000 | 5.278 eV |
| ▸ | S7 | A' | 1.371 | 5.677 eV |
| ▸ | S8 | A' | 1.004 | 5.733 eV |
| ▸ | S9 | A" | 0.000 | 5.787 eV |
| ▸ | S10 | A" | 0.000 | 5.816 eV |
| ▸ | S11 | A' | 0.118 | 6.147 eV |
| ▸ | S12 | A' | 0.103 | 6.201 eV |
| ▸ | S13 | A' | 0.121 | 6.264 eV |
| ▸ | S14 | A" | 0.000 | 6.324 eV |
| ▸ | S15 | A" | 0.006 | 6.684 eV |
| ▸ | S16 | A' | 0.325 | 6.685 eV |
| ▸ | S17 | A" | 0.000 | 6.744 eV |
| ▸ | S18 | A" | 0.000 | 6.786 eV |
| ▸ | S19 | A' | 0.002 | 6.882 eV |
| ▸ | S20 | A' | 0.105 | 6.929 eV |
| ▸ | S21 | A" | 0.000 | 6.974 eV |
| ▸ | S22 | A' | 0.168 | 7.099 eV |
| ▸ | S23 | A" | 0.000 | 7.160 eV |
| ▸ | S24 | A' | 0.037 | 7.265 eV |
| ▸ | S25 | A" | 0.001 | 7.401 eV |
| ▸ | S26 | A' | 0.011 | 7.441 eV |
| ▸ | S27 | A' | 0.028 | 7.468 eV |
| ▸ | S28 | A" | 0.002 | 7.514 eV |
| ▸ | S29 | A" | 0.001 | 7.519 eV |
| ▸ | S30 | A" | 0.000 | 7.617 eV |
| ▸ | S31 | A" | 0.000 | 7.711 eV |
| ▸ | S32 | A' | 0.050 | 7.841 eV |
| ▸ | S33 | A' | 0.030 | 7.865 eV |
| ▸ | S34 | A" | 0.000 | 7.905 eV |
| ▸ | S35 | A' | 0.409 | 7.934 eV |
| ▸ | S36 | A" | 0.000 | 7.945 eV |
| ▸ | S37 | A' | 0.039 | 8.021 eV |
| ▸ | S38 | A" | 0.002 | 8.116 eV |
| ▸ | S39 | A' | 0.016 | 8.150 eV |
| ▸ | S40 | A" | 0.002 | 8.191 eV |
| ▸ | S41 | A" | 0.001 | 8.199 eV |
| ▸ | S42 | A" | 0.000 | 8.229 eV |
| ▸ | S43 | A" | 0.001 | 8.291 eV |
| ▸ | S44 | A' | 0.023 | 8.305 eV |
| ▸ | S45 | A" | 0.000 | 8.317 eV |
| ▸ | S46 | A" | 0.007 | 8.387 eV |
| ▸ | S47 | A' | 0.088 | 8.390 eV |
| ▸ | S48 | A" | 0.001 | 8.412 eV |
| ▸ | S49 | A' | 0.030 | 8.448 eV |
| ▸ | S50 | A" | 0.000 | 8.500 eV |
| ▸ | S51 | A" | 0.002 | 8.560 eV |
| ▸ | S52 | A" | 0.001 | 8.584 eV |
| ▸ | S53 | A" | 0.001 | 8.677 eV |
| ▸ | S54 | A" | 0.001 | 8.687 eV |
| ▸ | S55 | A" | 0.000 | 8.738 eV |
| ▸ | S56 | A' | 0.008 | 8.777 eV |
| ▸ | S57 | A" | 0.000 | 8.817 eV |
| ▸ | S58 | A' | 0.007 | 8.903 eV |
| ▸ | S59 | A' | 0.043 | 8.909 eV |
| ▸ | S60 | A" | 0.004 | 8.913 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -86645.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:07:37
Added 2026-09-10 19:53:29
Legacy ID None
System
Full Name 3-Bromo-1-methylphenazine
Short Name 3-bromo-1-methylphenazine
PubChem CID 49855799
Formula C13H9BrN2
Mass 273.1 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1285 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix