REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 1.054 eV | ||
| LUMO+2 | A" | 0 | 0.285 eV | ||
| LUMO+1 | A" | 0 | -0.035 eV | ||
| LUMO ● | A" | 0 | -1.232 eV | ||
| HOMO ● | A" | 2 | -6.825 eV | ||
| HOMO-1 | A" | 2 | -7.546 eV | ||
| HOMO-2 | A" | 2 | -7.813 eV | ||
| HOMO-3 | A" | 2 | -8.610 eV | ||
| HOMO-4 | A" | 2 | -9.145 eV | ||
| HOMO-5 | A" | 2 | -9.636 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22997.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:30:34
Added 2026-09-10 21:25:46
Legacy ID None
System
Full Name Indeno[1,2,3-cd]pyrene
Short Name indeno(1,2,3-cd)pyrene
PubChem CID 9131
Formula C22H12
Mass 276.3 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[16.3.1.0^{2,7}.0^{8,21}.0^{11,20}.0^{14,19}]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene
indeno (1,2,3-cd) pyrene
o-Phenylenepyrene
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 |
|---|---|---|---|---|---|---|---|
| 1690 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix