REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.316 eV | ||
| LUMO+2 | A" | 0 | 0.099 eV | ||
| LUMO+1 | A" | 0 | -1.154 eV | ||
| LUMO ● | A" | 0 | -1.697 eV | ||
| HOMO ● | A" | 2 | -6.863 eV | ||
| HOMO-1 | A" | 2 | -8.600 eV | ||
| HOMO-2 | A" | 2 | -8.911 eV | ||
| HOMO-3 | A" | 2 | -9.017 eV | ||
| HOMO-4 | A" | 2 | -9.088 eV | ||
| HOMO-5 | A' | 2 | -10.083 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26489.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:44:30
Legacy ID None
System
Full Name 2-Nitroperylene
Short Name 2-nitroperylene
Formula C20H11NO2
Mass 297.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1241 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix