REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B1u | 0 | 0.830 eV | ||
| LUMO+2 | Au | 0 | 0.094 eV | ||
| LUMO+1 | B2g | 0 | -0.206 eV | ||
| LUMO ● | B1u | 0 | -2.270 eV | ||
| HOMO ● | B3g | 2 | -6.649 eV | ||
| HOMO-1 | Au | 2 | -7.733 eV | ||
| HOMO-2 | B2g | 2 | -8.132 eV | ||
| HOMO-3 | Ag | 2 | -8.549 eV | ||
| HOMO-4 | B3g | 2 | -9.434 eV | ||
| HOMO-5 | B1u | 2 | -9.712 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23902.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:47:03
Added 2026-09-10 21:15:52
Legacy ID None
System
Full Name 6,13-Diazapentacene
Short Name dibenzo(b,i)phenazine
PubChem CID 67494
Formula C20H12N2
Mass 280.3 u
Point Group D2h
Orientation xy
Aliases
2,13-diazapentacyclo[12.8.0.0^{3,12}.0^{5,10}.0^{16,21}]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
Dibenz[b,i]phenazin
Dibenzo[b,i]phenazine
Dinaphtazin
Dinaphthazine
s-.beta.,.beta.-Dinaphthazine
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 |
|---|---|---|---|---|---|---|---|
| 1651 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix