REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | Au | 0 | -0.492 eV | ||
| LUMO+2 | Au | 0 | -1.021 eV | ||
| LUMO+1 | Bg | 0 | -1.410 eV | ||
| LUMO ● | Au | 0 | -2.510 eV | ||
| HOMO ● | Bg | 2 | -5.592 eV | ||
| HOMO-1 | Au | 2 | -6.549 eV | ||
| HOMO-2 | Bu | 2 | -6.911 eV | ||
| HOMO-3 | Ag | 2 | -6.974 eV | ||
| HOMO-4 | Bg | 2 | -7.343 eV | ||
| HOMO-5 | Au | 2 | -7.386 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -28020.27
Code NWChem 7.2.0
Author Peter Puschnig
Date 2026-07-28 19:29:52
Added 2026-08-04 08:36:20
Legacy ID None
System
Full Name Quinacridone
Short Name quinacridone
PubChem CID 13976
Formula C20H12N2O2
Mass 312.3 u
Point Group C2h
Orientation yx
Aliases
5,12-dihydro-quino[2,3-b]acridine-7,14-dione
5,12-Dihydroquino[2,3-b]acridine-7,14-dione
5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
7,14-dioxo-5,7,12,14-tetrahydro-chinolino-[2,3-b]-acridin
E 3B Red
quinacrid
Quino(2,3-b)acridine-7,14-dione, 5,12-dihydro-
Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-
Quinolino[2,3-b]acridine-7,14(5H,12H)-dione
Red E 3B
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 |
|---|---|---|---|---|---|---|---|
| 35 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 28 | |
| 183 | 6-31G* | NWChem | -1.0 | 0.5 | 182 | ||
| 825 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 950 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1744 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 117 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 115 | |
| 152 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 150 | |
| 76 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 73 |
Input File
Output File
Coefficients
Serving Binaries