REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | 0.016 eV | ||
| LUMO+2 | A | 0 | -0.185 eV | ||
| LUMO+1 | A | 0 | -0.353 eV | ||
| LUMO ● | A | 0 | -1.704 eV | ||
| HOMO ● | A | 2 | -5.970 eV | ||
| HOMO-1 | A | 2 | -7.430 eV | ||
| HOMO-2 | A | 2 | -7.645 eV | ||
| HOMO-3 | A | 2 | -7.826 eV | ||
| HOMO-4 | A | 2 | -7.933 eV | ||
| HOMO-5 | A | 2 | -8.707 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43647.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:50:25
Added 2026-09-15 09:37:24
Legacy ID None
System
Full Name 6-(5,5-Dimethylcyclohepta-1,3,6-trien-1-yl)-13-(5-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)pentacene
Short Name CID142193379
Formula C39H31F
Mass 518.7 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2246 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix