REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.084 eV | ||
| LUMO+2 | A" | 0 | 0.760 eV | ||
| LUMO+1 | A" | 0 | 0.374 eV | ||
| LUMO ● | A" | 0 | -0.811 eV | ||
| HOMO ● | A" | 2 | -6.610 eV | ||
| HOMO-1 | A" | 2 | -7.606 eV | ||
| HOMO-2 | A" | 2 | -8.551 eV | ||
| HOMO-3 | A" | 2 | -8.707 eV | ||
| HOMO-4 | A" | 2 | -9.732 eV | ||
| HOMO-5 | A" | 2 | -9.925 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20863.81
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:17:25
Added 2026-09-10 21:39:26
Legacy ID None
System
Full Name Pyreno[2,1-b]furan
Short Name pyreno(2,1-b)furan
PubChem CID 160333
Formula C18H10O
Mass 242.3 u
Point Group Cs
Orientation xy
Aliases
5-oxapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1(18),2(6),3,7,9,11(19),12,14,16-nonaene
pyrenofuran
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 |
|---|---|---|---|---|---|---|---|
| 1743 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix