REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -0.719 eV | ||
| LUMO+2 | A" | 0 | -0.967 eV | ||
| LUMO+1 | A" | 0 | -1.024 eV | ||
| LUMO ● | A" | 0 | -2.527 eV | ||
| HOMO ● | A" | 2 | -7.446 eV | ||
| HOMO-1 | A" | 2 | -8.191 eV | ||
| HOMO-2 | A" | 2 | -8.373 eV | ||
| HOMO-3 | A' | 2 | -8.433 eV | ||
| HOMO-4 | A" | 2 | -8.742 eV | ||
| HOMO-5 | A" | 2 | -9.003 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -245520.35
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 08:23:48
Added 2026-09-15 07:24:01
Legacy ID None
System
Full Name 1,2,3-Tribromopyranthrene-8,16-dione
Short Name 1,2,3-tribromopyranthrene-8,16-dione
Formula C30H11Br3O2
Mass 643.1 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 |
|---|---|---|---|---|---|---|---|
| 2097 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix