REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.989 eV | ||
| LUMO+2 | A" | 0 | 0.129 eV | ||
| LUMO+1 | A" | 0 | -1.418 eV | ||
| LUMO ● | A" | 0 | -1.997 eV | ||
| HOMO ● | A" | 2 | -8.008 eV | ||
| HOMO-1 | A" | 2 | -8.333 eV | ||
| HOMO-2 | A' | 2 | -9.428 eV | ||
| HOMO-3 | A" | 2 | -9.503 eV | ||
| HOMO-4 | A' | 2 | -9.635 eV | ||
| HOMO-5 | A" | 2 | -10.141 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29354.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:26:35
Legacy ID None
System
Full Name 4,9,19-Triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,6,11,13,15,17-hexaene-3,5,8,10-tetrone
Short Name CID10086414
Formula C16H7N3O4
Mass 305.2 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 |
|---|---|---|---|---|---|---|---|
| 1454 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix