REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 1.017 eV | ||
| LUMO+2 | A' | 0 | 0.993 eV | ||
| LUMO+1 | A" | 0 | 0.370 eV | ||
| LUMO ● | A" | 0 | -0.229 eV | ||
| HOMO ● | A" | 2 | -6.848 eV | ||
| HOMO-1 | A" | 2 | -7.008 eV | ||
| HOMO-2 | A" | 2 | -7.803 eV | ||
| HOMO-3 | A" | 2 | -8.543 eV | ||
| HOMO-4 | A' | 2 | -8.579 eV | ||
| HOMO-5 | A" | 2 | -8.643 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27457.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:05:33
Legacy ID None
System
Full Name 3,13,23-Triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
Short Name K-252C
Formula C20H13N3O
Mass 311.3 u
Point Group Cs
Orientation yx
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 |
|---|---|---|---|---|---|---|---|
| 1610 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix