REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B2 | 0 | -0.911 eV | ||
| LUMO+2 | A2 | 0 | -1.511 eV | ||
| LUMO+1 | B2 | 0 | -1.511 eV | ||
| LUMO ● | A2 | 0 | -1.725 eV | ||
| HOMO ● | A2 | 2 | -5.661 eV | ||
| HOMO-1 | B2 | 2 | -5.661 eV | ||
| HOMO-2 | A2 | 2 | -5.800 eV | ||
| HOMO-3 | B2 | 2 | -6.528 eV | ||
| HOMO-4 | A2 | 2 | -6.528 eV | ||
| HOMO-5 | B2 | 2 | -6.639 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -44120.79
Code Orca 6.1.1
Author Peter Puschnig
Date 2026-08-15 14:18:31
Added 2026-08-17 08:10:29
Legacy ID None
System
Full Name BN-hexabenzocoronene
Short Name BN-HBC
PubChem CID 122376333
Formula C36H18B3N3
Mass 525.0 u
Point Group D3h
Orientation xy
Aliases 1,15,29-triaza-2,16,30-triboratridecacyclo[28.12.0.0^{2,15}.0^{3,8}.0^{4,41}.0^{9,14}.0^{13,18}.0^{16,29}.0^{17,22}.0^{23,28}.0^{27,32}.0^{31,36}.0^{37,42}]dotetraconta-3,5,7,9(14),10,12,17,19,21,23,25,27,31(36),32,34,37,39,41-octadecaene
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 |
|---|---|---|---|---|---|---|---|
| 374 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 380 | |
| 769 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 890 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries