REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -1.045 eV | ||
| LUMO+2 | A | 0 | -1.222 eV | ||
| LUMO+1 | A | 0 | -1.723 eV | ||
| LUMO ● | A | 0 | -1.781 eV | ||
| HOMO ● | A | 2 | -5.451 eV | ||
| HOMO-1 | A | 2 | -5.456 eV | ||
| HOMO-2 | A | 2 | -5.587 eV | ||
| HOMO-3 | A | 2 | -5.941 eV | ||
| HOMO-4 | A | 2 | -6.310 eV | ||
| HOMO-5 | A | 2 | -6.478 eV |
Calculation
XC Functional B3LYP
Basis Set cc-pVTZ
Charge 0.0
Spin 0.0
Total Energy [eV] -39752.87
Code Orca 6.1.1
Author Peter Puschnig
Date 2026-08-17 11:40:58
Added 2026-08-17 18:46:25
Legacy ID None
System
Full Name Nonahelicene
Short Name [9]helicene
PubChem CID 140701
Formula C38H22
Mass 478.6 u
Point Group
Orientation xy
Aliases nonacyclo[20.16.0.0^{2,19}.0^{3,16}.0^{4,13}.0^{5,10}.0^{25,38}.0^{28,37}.0^{31,36}]octatriaconta-1(22),2(19),3(16),4(13),5,7,9,11,14,17,20,23,25(38),26,28(37),29,31,33,35-nonadecaene
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 |
|---|---|---|---|---|---|---|---|
| 820 | B3LYP | cc-pVTZ | NWChem | 0.0 | 0.0 | ||
| 1009 | cc-pVTZ | Orca | 0.0 | 0.0 |
Input File
Output File
Coefficients
Serving Binaries