REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A' | 0 | -0.558 eV | ||
| LUMO+2 | A' | 0 | -0.811 eV | ||
| LUMO+1 | A" | 0 | -0.990 eV | ||
| LUMO ● | A" | 0 | -2.793 eV | ||
| HOMO ● | A" | 2 | -7.468 eV | ||
| HOMO-1 | A' | 2 | -9.167 eV | ||
| HOMO-2 | A' | 2 | -9.314 eV | ||
| HOMO-3 | A" | 2 | -9.395 eV | ||
| HOMO-4 | A' | 2 | -9.432 eV | ||
| HOMO-5 | A" | 2 | -9.471 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37279.65
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 07:14:02
Legacy ID None
System
Full Name 7-Methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Short Name CID105969
Formula C25H12N2O4
Mass 404.4 u
Point Group Cs
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1823 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix