TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.002 | 3.521 eV |
| ▸ | S2 | A' | 0.114 | 3.607 eV |
| ▸ | S3 | A' | 0.120 | 4.162 eV |
| ▸ | S4 | A' | 0.005 | 4.549 eV |
| ▸ | S5 | A" | 0.000 | 5.152 eV |
| ▸ | S6 | A" | 0.000 | 5.258 eV |
| ▸ | S7 | A' | 1.671 | 5.494 eV |
| ▸ | S8 | A" | 0.000 | 5.567 eV |
| ▸ | S9 | A' | 0.502 | 5.668 eV |
| ▸ | S10 | A" | 0.000 | 5.979 eV |
| ▸ | S11 | A' | 0.207 | 6.101 eV |
| ▸ | S12 | A' | 0.099 | 6.139 eV |
| ▸ | S13 | A' | 0.190 | 6.291 eV |
| ▸ | S14 | A" | 0.001 | 6.430 eV |
| ▸ | S15 | A" | 0.000 | 6.476 eV |
| ▸ | S16 | A' | 0.390 | 6.637 eV |
| ▸ | S17 | A" | 0.000 | 6.731 eV |
| ▸ | S18 | A' | 0.002 | 6.858 eV |
| ▸ | S19 | A" | 0.003 | 6.860 eV |
| ▸ | S20 | A' | 0.152 | 6.959 eV |
| ▸ | S21 | A" | 0.000 | 7.070 eV |
| ▸ | S22 | A' | 0.247 | 7.100 eV |
| ▸ | S23 | A" | 0.020 | 7.119 eV |
| ▸ | S24 | A' | 0.041 | 7.155 eV |
| ▸ | S25 | A" | 0.001 | 7.157 eV |
| ▸ | S26 | A' | 0.006 | 7.270 eV |
| ▸ | S27 | A" | 0.000 | 7.321 eV |
| ▸ | S28 | A' | 0.035 | 7.422 eV |
| ▸ | S29 | A" | 0.000 | 7.480 eV |
| ▸ | S30 | A" | 0.002 | 7.505 eV |
| ▸ | S31 | A" | 0.000 | 7.579 eV |
| ▸ | S32 | A' | 0.207 | 7.674 eV |
| ▸ | S33 | A' | 0.003 | 7.780 eV |
| ▸ | S34 | A' | 0.102 | 7.813 eV |
| ▸ | S35 | A" | 0.000 | 7.853 eV |
| ▸ | S36 | A' | 0.029 | 7.912 eV |
| ▸ | S37 | A" | 0.002 | 7.930 eV |
| ▸ | S38 | A' | 0.224 | 7.933 eV |
| ▸ | S39 | A" | 0.005 | 7.979 eV |
| ▸ | S40 | A" | 0.001 | 8.037 eV |
| ▸ | S41 | A" | 0.001 | 8.117 eV |
| ▸ | S42 | A" | 0.000 | 8.219 eV |
| ▸ | S43 | A" | 0.004 | 8.237 eV |
| ▸ | S44 | A" | 0.000 | 8.297 eV |
| ▸ | S45 | A' | 0.011 | 8.301 eV |
| ▸ | S46 | A" | 0.000 | 8.305 eV |
| ▸ | S47 | A" | 0.002 | 8.332 eV |
| ▸ | S48 | A' | 0.003 | 8.397 eV |
| ▸ | S49 | A" | 0.000 | 8.422 eV |
| ▸ | S50 | A' | 0.025 | 8.467 eV |
| ▸ | S51 | A" | 0.000 | 8.481 eV |
| ▸ | S52 | A' | 0.042 | 8.489 eV |
| ▸ | S53 | A" | 0.000 | 8.515 eV |
| ▸ | S54 | A" | 0.000 | 8.545 eV |
| ▸ | S55 | A" | 0.000 | 8.691 eV |
| ▸ | S56 | A' | 0.093 | 8.709 eV |
| ▸ | S57 | A" | 0.000 | 8.719 eV |
| ▸ | S58 | A" | 0.000 | 8.736 eV |
| ▸ | S59 | A" | 0.000 | 8.862 eV |
| ▸ | S60 | A' | 0.008 | 8.884 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -88692.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:09:49
Added 2026-09-10 19:53:19
Legacy ID None
System
Full Name 3-Bromo-1-methoxyphenazine
Short Name 3-bromo-1-methoxyphenazine
PubChem CID 49855796
Formula C13H9BrN2O
Mass 289.1 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 |
|---|---|---|---|---|---|---|---|
| 1284 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix