REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.838 eV | ||
| LUMO+2 | A" | 0 | 0.499 eV | ||
| LUMO+1 | A" | 0 | -0.210 eV | ||
| LUMO ● | A" | 0 | -1.105 eV | ||
| HOMO ● | A" | 2 | -6.711 eV | ||
| HOMO-1 | A" | 2 | -7.774 eV | ||
| HOMO-2 | A" | 2 | -8.668 eV | ||
| HOMO-3 | A' | 2 | -8.824 eV | ||
| HOMO-4 | A" | 2 | -8.865 eV | ||
| HOMO-5 | A" | 2 | -9.533 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21360.24
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 09:20:07
Legacy ID None
System
Full Name Pyreno[1,2-b]pyridine
Short Name 10-azabenzo(a)pyrene
Formula C19H11N
Mass 253.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1090 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix