REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | B2 | 0 | 0.476 eV | ||
| LUMO+2 | B2 | 0 | 0.275 eV | ||
| LUMO+1 | A2 | 0 | -1.160 eV | ||
| LUMO ● | B2 | 0 | -1.412 eV | ||
| HOMO ● | A2 | 2 | -7.354 eV | ||
| HOMO-1 | B2 | 2 | -8.389 eV | ||
| HOMO-2 | B2 | 2 | -9.181 eV | ||
| HOMO-3 | A2 | 2 | -9.714 eV | ||
| HOMO-4 | B1 | 2 | -10.071 eV | ||
| HOMO-5 | A2 | 2 | -10.463 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22308.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:50:10
Added 2026-09-10 19:44:53
Legacy ID None
System
Full Name 2-Nitropyrene
Short Name 2-nitropyrene
PubChem CID 13090
Formula C16H9NO2
Mass 247.3 u
Point Group C2v
Orientation zx
Aliases
2-Nitro-pyrene
NITROPYRENE, 2-
Pyrene, 2-nitro-
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 |
|---|---|---|---|---|---|---|---|
| 1243 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix