REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A2 | 0 | 1.433 eV | ||
| LUMO+2 | B2 | 0 | 0.808 eV | ||
| LUMO+1 | A2 | 0 | 0.497 eV | ||
| LUMO ● | B2 | 0 | -0.556 eV | ||
| HOMO ● | A2 | 2 | -7.714 eV | ||
| HOMO-1 | B2 | 2 | -8.315 eV | ||
| HOMO-2 | A2 | 2 | -9.340 eV | ||
| HOMO-3 | B2 | 2 | -9.362 eV | ||
| HOMO-4 | B1 | 2 | -10.511 eV | ||
| HOMO-5 | A1 | 2 | -10.538 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39623.65
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:43:27
Added 2026-09-10 20:02:12
Legacy ID None
System
Full Name 3,7-Dichlorodibenzofuran
Short Name 3,7-dichlorodibenzofuran
PubChem CID 42846
Formula C12H6Cl2O
Mass 237.1 u
Point Group C2v
Orientation xz
Aliases
3,7-Dichlorodibenzo[b,d]furan
5,11-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 3,7-dichloro-
PCDF 19
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 |
|---|---|---|---|---|---|---|---|
| 1335 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix