REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A | 0 | 0.868 eV | ||
| LUMO+2 | A | 0 | 0.550 eV | ||
| LUMO+1 | A | 0 | -0.143 eV | ||
| LUMO ● | A | 0 | -1.041 eV | ||
| HOMO ● | A | 2 | -6.613 eV | ||
| HOMO-1 | A | 2 | -7.687 eV | ||
| HOMO-2 | A | 2 | -8.521 eV | ||
| HOMO-3 | A | 2 | -8.736 eV | ||
| HOMO-4 | A | 2 | -9.406 eV | ||
| HOMO-5 | A | 2 | -9.631 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27124.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:25:13
Added 2026-09-10 20:09:59
Legacy ID None
System
Full Name Benzo[b]pyren-6-yl acetate
Short Name 6-acetoxybenzo[a]pyrene
PubChem CID 40812
Formula C22H14O2
Mass 310.4 u
Point Group C1
Orientation xy
Aliases
6-Acetoxy-benzo[a]pyrene
6-benzo[a]pyrenyl acetate
ACETOXYBENZO(A)PYRENE, 6-
BENZO(A)PYREN-6-OL, 6-ACETATE
BENZO(a)PYREN-6-OL, ACETATE
Benzo(a)pyrene-6-yl acetate
Benzo[a]pyren-6-ol, 6-acetate
Benzo[a]pyren-6-ol, acetate
Benzo[a]pyrene-6-yl acetate
benzo[pqr]tetraphen-6-yl acetate
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 |
|---|---|---|---|---|---|---|---|
| 1377 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix