REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A2 | 0 | 1.336 eV | ||
| LUMO+2 | B1 | 0 | 0.214 eV | ||
| LUMO+1 | A2 | 0 | 0.030 eV | ||
| LUMO ● | B1 | 0 | -0.093 eV | ||
| HOMO ● | A2 | 2 | -6.845 eV | ||
| HOMO-1 | B1 | 2 | -6.920 eV | ||
| HOMO-2 | A2 | 2 | -7.969 eV | ||
| HOMO-3 | B1 | 2 | -8.687 eV | ||
| HOMO-4 | B1 | 2 | -9.034 eV | ||
| HOMO-5 | A2 | 2 | -9.549 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22429.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:20:07
Added 2026-09-10 09:29:49
Legacy ID None
System
Full Name Dibenzo[a,i]carbazole
Short Name 1,2:7,8-dibenzocarbazole
PubChem CID 9200
Formula C20H13N
Mass 267.3 u
Point Group C2v
Orientation yz
Aliases
1,2:7,8Dibenzocarbazole
12-azapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
13-Aza-13H-dibenzo[a,i]fluorene
13Aza13Hdibenzo[a,i]fluorene
13H-Dibenzo[a,i]carbazole
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
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1107 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix