REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | 0.767 eV | ||
| LUMO+2 | A" | 0 | 0.750 eV | ||
| LUMO+1 | A" | 0 | -0.511 eV | ||
| LUMO ● | A" | 0 | -1.110 eV | ||
| HOMO ● | A" | 2 | -7.056 eV | ||
| HOMO-1 | A" | 2 | -7.271 eV | ||
| HOMO-2 | A" | 2 | -8.161 eV | ||
| HOMO-3 | A" | 2 | -8.253 eV | ||
| HOMO-4 | A" | 2 | -9.114 eV | ||
| HOMO-5 | A' | 2 | -9.191 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -102622.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 08:17:32
Legacy ID None
System
Full Name 6-Bromo-20-methoxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
Short Name CID5330794
Formula C21H12BrN3O3
Mass 434.2 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 |
|---|---|---|---|---|---|---|---|
| 1952 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix