REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | -0.122 eV | ||
| LUMO+2 | A | 0 | -0.742 eV | ||
| LUMO+1 | A | 0 | -1.343 eV | ||
| LUMO ● | A | 0 | -2.372 eV | ||
| HOMO ● | A | 2 | -7.616 eV | ||
| HOMO-1 | A | 2 | -8.006 eV | ||
| HOMO-2 | A | 2 | -8.815 eV | ||
| HOMO-3 | A | 2 | -8.871 eV | ||
| HOMO-4 | A | 2 | -9.014 eV | ||
| HOMO-5 | A | 2 | -9.092 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44387.03
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:05:40
Added 2026-09-15 09:38:17
Legacy ID None
System
Full Name [2,8-Bis(4-fluorophenyl)-12-iminoindeno[2,1-b]fluoren-10-ylidene]cyanamide
Short Name CID144006183
Formula C33H17F2N3
Mass 493.5 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2247 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix