REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.444 eV | ||
| LUMO+2 | A" | 0 | 0.020 eV | ||
| LUMO+1 | A" | 0 | -0.950 eV | ||
| LUMO ● | A" | 0 | -1.759 eV | ||
| HOMO ● | A" | 2 | -7.155 eV | ||
| HOMO-1 | A" | 2 | -7.982 eV | ||
| HOMO-2 | A" | 2 | -9.082 eV | ||
| HOMO-3 | A" | 2 | -9.378 eV | ||
| HOMO-4 | A" | 2 | -9.811 eV | ||
| HOMO-5 | A' | 2 | -10.324 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26429.34
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:20:43
Legacy ID None
System
Full Name 4-Nitro-3-oxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
Short Name 8-nitropyreno(1,2-b)furan
Formula C18H9NO3
Mass 287.3 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 |
|---|---|---|---|---|---|---|---|
| 1426 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix