REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -1.404 eV | ||
| LUMO+2 | B3 | 0 | -1.704 eV | ||
| LUMO+1 | B1 | 0 | -2.136 eV | ||
| LUMO ● | B2 | 0 | -3.778 eV | ||
| HOMO ● | A | 2 | -7.344 eV | ||
| HOMO-1 | B2 | 2 | -7.346 eV | ||
| HOMO-2 | A | 2 | -7.402 eV | ||
| HOMO-3 | B2 | 2 | -7.587 eV | ||
| HOMO-4 | A | 2 | -7.612 eV | ||
| HOMO-5 | B1 | 2 | -7.861 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -39223.55
Code Orca 6.1.1
Author Peter Puschnig
Date 2025-11-21 09:33:24
Added 2026-08-17 08:39:43
Legacy ID None
System
Full Name Dipyridyl-naphthalenetetracarboxydiimide
Short Name DPNDI
Formula C24H12N4O4
Mass 420.4 u
Point Group D2
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 |
|---|---|---|---|---|---|---|---|
| 467 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 478 | |
| 821 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 948 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries