TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.101 | 3.884 eV |
| ▸ | S2 | — | 0.021 | 4.282 eV |
| ▸ | S3 | — | 0.001 | 4.671 eV |
| ▸ | S4 | — | 0.307 | 4.927 eV |
| ▸ | S5 | — | 1.494 | 5.254 eV |
| ▸ | S6 | — | 0.052 | 5.373 eV |
| ▸ | S7 | — | 0.000 | 5.461 eV |
| ▸ | S8 | — | 0.003 | 5.618 eV |
| ▸ | S9 | — | 0.002 | 5.761 eV |
| ▸ | S10 | — | 0.921 | 5.869 eV |
| ▸ | S11 | — | 0.284 | 5.893 eV |
| ▸ | S12 | — | 0.100 | 6.158 eV |
| ▸ | S13 | — | 0.048 | 6.175 eV |
| ▸ | S14 | — | 0.054 | 6.456 eV |
| ▸ | S15 | — | 0.036 | 6.480 eV |
| ▸ | S16 | — | 0.001 | 6.525 eV |
| ▸ | S17 | — | 0.026 | 6.650 eV |
| ▸ | S18 | — | 0.041 | 6.675 eV |
| ▸ | S19 | — | 0.141 | 6.738 eV |
| ▸ | S20 | — | 0.002 | 6.754 eV |
| ▸ | S21 | — | 0.010 | 6.818 eV |
| ▸ | S22 | — | 0.001 | 6.868 eV |
| ▸ | S23 | — | 0.001 | 6.988 eV |
| ▸ | S24 | — | 0.002 | 7.014 eV |
| ▸ | S25 | — | 0.015 | 7.026 eV |
| ▸ | S26 | — | 0.037 | 7.057 eV |
| ▸ | S27 | — | 0.091 | 7.064 eV |
| ▸ | S28 | — | 0.000 | 7.076 eV |
| ▸ | S29 | — | 0.204 | 7.207 eV |
| ▸ | S30 | — | 0.014 | 7.267 eV |
| ▸ | S31 | — | 0.000 | 7.318 eV |
| ▸ | S32 | — | 0.001 | 7.332 eV |
| ▸ | S33 | — | 0.001 | 7.421 eV |
| ▸ | S34 | — | 0.045 | 7.475 eV |
| ▸ | S35 | — | 0.004 | 7.531 eV |
| ▸ | S36 | — | 0.001 | 7.588 eV |
| ▸ | S37 | — | 0.057 | 7.618 eV |
| ▸ | S38 | — | 0.002 | 7.710 eV |
| ▸ | S39 | — | 0.004 | 7.751 eV |
| ▸ | S40 | — | 0.114 | 7.777 eV |
| ▸ | S41 | — | 0.001 | 7.845 eV |
| ▸ | S42 | — | 0.001 | 7.878 eV |
| ▸ | S43 | — | 0.001 | 7.890 eV |
| ▸ | S44 | — | 0.110 | 7.936 eV |
| ▸ | S45 | — | 0.013 | 7.947 eV |
| ▸ | S46 | — | 0.001 | 7.981 eV |
| ▸ | S47 | — | 0.001 | 8.021 eV |
| ▸ | S48 | — | 0.107 | 8.103 eV |
| ▸ | S49 | — | 0.068 | 8.104 eV |
| ▸ | S50 | — | 0.021 | 8.137 eV |
| ▸ | S51 | — | 0.008 | 8.188 eV |
| ▸ | S52 | — | 0.010 | 8.198 eV |
| ▸ | S53 | — | 0.020 | 8.218 eV |
| ▸ | S54 | — | 0.000 | 8.259 eV |
| ▸ | S55 | — | 0.003 | 8.283 eV |
| ▸ | S56 | — | 0.006 | 8.360 eV |
| ▸ | S57 | — | 0.016 | 8.376 eV |
| ▸ | S58 | — | 0.160 | 8.377 eV |
| ▸ | S59 | — | 0.000 | 8.438 eV |
| ▸ | S60 | — | 0.000 | 8.498 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -90858.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:22:18
Added 2026-09-10 20:21:32
Legacy ID None
System
Full Name 9-Bromo-5,11-dimethyl-6H-pyrido[4,3-b]carbazole
Short Name 9-bromoellipticine
PubChem CID 97080
Formula C17H13BrN2
Mass 325.2 u
Point Group C1
Orientation xy
Aliases
6H-Pyrido(4,3-b)carbazole, 9-bromo-5,11-dimethyl-
6H-Pyrido[4,3-b]carbazole, 9-bromo-5,11-dimethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1430 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix