REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.068 eV | ||
| LUMO+2 | A" | 0 | -0.258 eV | ||
| LUMO+1 | A" | 0 | -0.520 eV | ||
| LUMO ● | A" | 0 | -1.632 eV | ||
| HOMO ● | A" | 2 | -7.222 eV | ||
| HOMO-1 | A" | 2 | -7.769 eV | ||
| HOMO-2 | A" | 2 | -8.246 eV | ||
| HOMO-3 | A" | 2 | -8.964 eV | ||
| HOMO-4 | A" | 2 | -9.013 eV | ||
| HOMO-5 | A' | 2 | -9.453 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32904.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 07:41:55
Legacy ID None
System
Full Name 15-Fluoro-9-oxaheptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1,3,5,7,11,13,15,17,19,21(26),22,24-dodecaen-10-one
Short Name CID154718007
Formula C25H11FO2
Mass 362.4 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1877 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix