REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.804 eV | ||
| LUMO+2 | A" | 0 | 0.590 eV | ||
| LUMO+1 | A" | 0 | -0.094 eV | ||
| LUMO ● | A" | 0 | -0.449 eV | ||
| HOMO ● | A" | 2 | -6.946 eV | ||
| HOMO-1 | A" | 2 | -7.512 eV | ||
| HOMO-2 | A" | 2 | -8.221 eV | ||
| HOMO-3 | A" | 2 | -8.490 eV | ||
| HOMO-4 | A" | 2 | -9.407 eV | ||
| HOMO-5 | A" | 2 | -9.839 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22970.18
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:15:09
Added 2026-09-10 21:22:35
Legacy ID None
System
Full Name Dinaphtho[1,2-b:1',2'-d]furan
Short Name dinaphtho(1,2-b:1',2'-d)furan
PubChem CID 622697
Formula C20H12O
Mass 268.3 u
Point Group Cs
Orientation xy
Aliases
12-oxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{14,19}]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
Dinaphthofuran
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 |
|---|---|---|---|---|---|---|---|
| 1676 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix