REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | 0.947 eV | ||
| LUMO+2 | A | 0 | 0.650 eV | ||
| LUMO+1 | A | 0 | -0.038 eV | ||
| LUMO ● | A | 0 | -0.919 eV | ||
| HOMO ● | A | 2 | -6.474 eV | ||
| HOMO-1 | A | 2 | -7.564 eV | ||
| HOMO-2 | A | 2 | -8.406 eV | ||
| HOMO-3 | A | 2 | -8.619 eV | ||
| HOMO-4 | A | 2 | -9.294 eV | ||
| HOMO-5 | A | 2 | -9.549 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:29:32
Added 2026-09-10 20:11:36
Legacy ID None
System
Full Name 6-Methylbenzo[a]pyrene
Short Name 6-methylbenzo(a)pyrene
PubChem CID 16935
Formula C21H14
Mass 266.3 u
Point Group C1
Orientation xy
Aliases
6-Methylbenzo[def]chrysene
6-methylbenzo[pqr]tetraphene
Benzo(a)pyrene, 6-methyl-
Benzo[a]pyrene, 6-methyl-
Methylbenzo(a)pyrene, 6-
Methylbenzo[a]pyrene, 6-
Methylbenzoprene
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 |
|---|---|---|---|---|---|---|---|
| 1384 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix