REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.322 eV | ||
| LUMO+2 | A" | 0 | -0.105 eV | ||
| LUMO+1 | A" | 0 | -0.273 eV | ||
| LUMO ● | A" | 0 | -1.243 eV | ||
| HOMO ● | A" | 2 | -6.440 eV | ||
| HOMO-1 | A" | 2 | -7.326 eV | ||
| HOMO-2 | A" | 2 | -7.564 eV | ||
| HOMO-3 | A" | 2 | -8.015 eV | ||
| HOMO-4 | A" | 2 | -8.505 eV | ||
| HOMO-5 | A" | 2 | -8.879 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31390.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:41:48
Legacy ID None
System
Full Name Heptacyclo[16.12.0.03,16.04,13.07,12.020,29.023,28]triaconta-1(18),2,4(13),5,7,9,11,14,16,19,21,23,25,27,29-pentadecaene
Short Name benzo[a]naphtho[1,2-l]tetracene
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
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2003 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix