REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | B | 0 | 0.103 eV | ||
| LUMO+2 | A | 0 | -0.086 eV | ||
| LUMO+1 | B | 0 | -0.471 eV | ||
| LUMO ● | A | 0 | -0.571 eV | ||
| HOMO ● | A | 2 | -7.095 eV | ||
| HOMO-1 | B | 2 | -7.099 eV | ||
| HOMO-2 | B | 2 | -7.699 eV | ||
| HOMO-3 | A | 2 | -7.736 eV | ||
| HOMO-4 | B | 2 | -8.627 eV | ||
| HOMO-5 | A | 2 | -8.866 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.78
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:53:26
Added 2026-09-14 09:23:05
Legacy ID None
System
Full Name Heptacyclo[16.12.0.02,15.03,8.09,14.019,24.025,30]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene
Short Name tribenzochrysene
Formula C30H18
Mass 378.5 u
Point Group C2
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2087 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix