REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | -0.330 eV | ||
| LUMO+2 | A" | 0 | -0.889 eV | ||
| LUMO+1 | A" | 0 | -1.860 eV | ||
| LUMO ● | A" | 0 | -3.373 eV | ||
| HOMO ● | A" | 2 | -6.042 eV | ||
| HOMO-1 | A' | 2 | -7.158 eV | ||
| HOMO-2 | A" | 2 | -7.228 eV | ||
| HOMO-3 | A" | 2 | -7.683 eV | ||
| HOMO-4 | A' | 2 | -7.992 eV | ||
| HOMO-5 | A" | 2 | -8.168 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -22832.11
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 18:46:43
Legacy ID None
System
Full Name 1,3-Dihydroxyanthraquinone
Short Name alizarin13
Formula C14H8O4
Mass 240.2 u
Point Group Cs
Orientation yx
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 492 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 503 | |
| 828 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1012 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries