REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.359 eV | ||
| LUMO+2 | A" | 0 | -0.039 eV | ||
| LUMO+1 | A" | 0 | -0.317 eV | ||
| LUMO ● | A" | 0 | -1.116 eV | ||
| HOMO ● | A" | 2 | -6.604 eV | ||
| HOMO-1 | A" | 2 | -7.289 eV | ||
| HOMO-2 | A" | 2 | -7.701 eV | ||
| HOMO-3 | A" | 2 | -8.077 eV | ||
| HOMO-4 | A" | 2 | -8.365 eV | ||
| HOMO-5 | A" | 2 | -9.006 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.08
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:29:55
Added 2026-09-14 09:20:40
Legacy ID None
System
Full Name Heptacyclo[16.12.0.03,16.04,9.010,15.020,29.021,26]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene
Short Name tribenzo(a,c,j)naphthacene
Formula C30H18
Mass 378.5 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 2082 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix