TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.034 | 2.474 eV |
| ▸ | S2 | A' | 0.072 | 3.688 eV |
| ▸ | S3 | A' | 0.071 | 4.268 eV |
| ▸ | S4 | A' | 1.423 | 4.767 eV |
| ▸ | S5 | A' | 0.011 | 4.969 eV |
| ▸ | S6 | A' | 1.013 | 5.223 eV |
| ▸ | S7 | A' | 0.565 | 5.479 eV |
| ▸ | S8 | A" | 0.000 | 5.510 eV |
| ▸ | S9 | A' | 0.303 | 5.528 eV |
| ▸ | S10 | A" | 0.001 | 5.639 eV |
| ▸ | S11 | A' | 0.008 | 5.850 eV |
| ▸ | S12 | A' | 0.132 | 5.957 eV |
| ▸ | S13 | A' | 0.001 | 6.198 eV |
| ▸ | S14 | A" | 0.000 | 6.252 eV |
| ▸ | S15 | A" | 0.000 | 6.258 eV |
| ▸ | S16 | A' | 0.061 | 6.271 eV |
| ▸ | S17 | A" | 0.000 | 6.362 eV |
| ▸ | S18 | A" | 0.000 | 6.478 eV |
| ▸ | S19 | A" | 0.000 | 6.506 eV |
| ▸ | S20 | A' | 0.129 | 6.557 eV |
| ▸ | S21 | A" | 0.001 | 6.654 eV |
| ▸ | S22 | A' | 0.192 | 6.688 eV |
| ▸ | S23 | A" | 0.000 | 6.763 eV |
| ▸ | S24 | A' | 0.014 | 6.776 eV |
| ▸ | S25 | A" | 0.001 | 6.810 eV |
| ▸ | S26 | A' | 0.002 | 6.876 eV |
| ▸ | S27 | A' | 0.029 | 6.926 eV |
| ▸ | S28 | A' | 0.347 | 7.029 eV |
| ▸ | S29 | A" | 0.000 | 7.136 eV |
| ▸ | S30 | A" | 0.000 | 7.148 eV |
| ▸ | S31 | A" | 0.005 | 7.234 eV |
| ▸ | S32 | A' | 0.086 | 7.291 eV |
| ▸ | S33 | A" | 0.001 | 7.407 eV |
| ▸ | S34 | A" | 0.000 | 7.429 eV |
| ▸ | S35 | A' | 0.175 | 7.432 eV |
| ▸ | S36 | A" | 0.000 | 7.447 eV |
| ▸ | S37 | A" | 0.002 | 7.490 eV |
| ▸ | S38 | A" | 0.000 | 7.514 eV |
| ▸ | S39 | A" | 0.000 | 7.520 eV |
| ▸ | S40 | A" | 0.000 | 7.540 eV |
| ▸ | S41 | A' | 0.143 | 7.567 eV |
| ▸ | S42 | A" | 0.002 | 7.629 eV |
| ▸ | S43 | A" | 0.000 | 7.691 eV |
| ▸ | S44 | A" | 0.001 | 7.713 eV |
| ▸ | S45 | A" | 0.004 | 7.748 eV |
| ▸ | S46 | A" | 0.001 | 7.787 eV |
| ▸ | S47 | A' | 0.039 | 7.822 eV |
| ▸ | S48 | A" | 0.000 | 7.832 eV |
| ▸ | S49 | A" | 0.003 | 7.903 eV |
| ▸ | S50 | A' | 0.285 | 7.916 eV |
| ▸ | S51 | A' | 0.140 | 7.971 eV |
| ▸ | S52 | A" | 0.000 | 7.990 eV |
| ▸ | S53 | A' | 0.016 | 8.064 eV |
| ▸ | S54 | A" | 0.001 | 8.101 eV |
| ▸ | S55 | A" | 0.000 | 8.111 eV |
| ▸ | S56 | A" | 0.000 | 8.125 eV |
| ▸ | S57 | A' | 0.021 | 8.133 eV |
| ▸ | S58 | A" | 0.000 | 8.228 eV |
| ▸ | S59 | A" | 0.000 | 8.238 eV |
| ▸ | S60 | A" | 0.002 | 8.285 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -89351.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:00:29
Added 2026-09-10 20:46:13
Legacy ID None
System
Full Name 13-Bromo-2-methyl-17-azatetracyclo[8.7.0.0^{3,7}.0^{11,16}]heptadeca-1,3,5,7,9,11(16),12,14-octaene
Short Name CID402617
PubChem CID 402617
Formula C17H12BrN
Mass 310.2 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 |
|---|---|---|---|---|---|---|---|
| 1526 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix