REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.611 eV | ||
| LUMO+2 | A" | 0 | 0.099 eV | ||
| LUMO+1 | A" | 0 | -0.442 eV | ||
| LUMO ● | A" | 0 | -1.571 eV | ||
| HOMO ● | A" | 2 | -6.085 eV | ||
| HOMO-1 | A" | 2 | -7.154 eV | ||
| HOMO-2 | A" | 2 | -7.730 eV | ||
| HOMO-3 | A" | 2 | -8.471 eV | ||
| HOMO-4 | A" | 2 | -8.712 eV | ||
| HOMO-5 | A" | 2 | -8.929 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:53:55
Added 2026-09-14 09:06:37
Legacy ID None
System
Full Name NAPHTHO(2,1,8-UVA)PENTACENE
Short Name naphtho(2,1,8-uva)pentacene
PubChem CID 9138
Formula C28H16
Mass 352.4 u
Point Group Cs
Orientation yx
Aliases
heptacyclo[18.6.2.0^{2,15}.0^{4,13}.0^{6,11}.0^{17,27}.0^{24,28}]octacosa-1(27),2,4,6,8,10,12,14,16,18,20(28),21,23,25-tetradecaene
Naphtho[2,1,8-uva]pentacene
naphtho[8,1,2-cde]pentacene
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 |
|---|---|---|---|---|---|---|---|
| 2056 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix