REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A" | 0 | 0.921 eV | ||
| LUMO+2 | A" | 0 | 0.616 eV | ||
| LUMO+1 | A" | 0 | -0.073 eV | ||
| LUMO ● | A" | 0 | -0.948 eV | ||
| HOMO ● | A" | 2 | -6.575 eV | ||
| HOMO-1 | A" | 2 | -7.613 eV | ||
| HOMO-2 | A" | 2 | -8.442 eV | ||
| HOMO-3 | A" | 2 | -8.687 eV | ||
| HOMO-4 | A" | 2 | -9.347 eV | ||
| HOMO-5 | A" | 2 | -9.818 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20923.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:35:39
Added 2026-09-10 20:58:36
Legacy ID None
System
Full Name Benzo[a]pyrene
Short Name benzo[a]pyrene
PubChem CID 2336
Formula C20H12
Mass 252.3 u
Point Group Cs
Orientation xy
Aliases
(B(a)P)
B(a)P
Benz(a)pyrene
Benz[a]pyrene
Benzo (a) pyrene
BENZO(A)PYRENE
Benzo[A]-Pyrene
benzo[def]chrysene
benzo[pqr]tetraphene
pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),3,5,8,10,12(20),13,15,17-decaene
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 |
|---|---|---|---|---|---|---|---|
| 1578 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix