REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B1 | 0 | 1.922 eV | ||
| LUMO+2 | A1 | 0 | 1.903 eV | ||
| LUMO+1 | B1 | 0 | 0.430 eV | ||
| LUMO ● | A2 | 0 | -0.224 eV | ||
| HOMO ● | B1 | 2 | -6.790 eV | ||
| HOMO-1 | A2 | 2 | -7.397 eV | ||
| HOMO-2 | B1 | 2 | -8.558 eV | ||
| HOMO-3 | A2 | 2 | -8.981 eV | ||
| HOMO-4 | B1 | 2 | -9.915 eV | ||
| HOMO-5 | B2 | 2 | -10.738 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -16142.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:10:45
Added 2026-09-10 20:05:35
Legacy ID None
System
Full Name Benzo[def]carbazole
Short Name 4,5-epiminophenanthrene
PubChem CID 9148
Formula C14H9N
Mass 191.2 u
Point Group C2v
Orientation yz
Aliases
15-azatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
4H-Benzo[def]carbazole
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1355 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix