REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A2 | 0 | 0.337 eV | ||
| LUMO+2 | B1 | 0 | 0.294 eV | ||
| LUMO+1 | A2 | 0 | -1.131 eV | ||
| LUMO ● | B1 | 0 | -1.224 eV | ||
| HOMO ● | B1 | 2 | -6.489 eV | ||
| HOMO-1 | A2 | 2 | -6.541 eV | ||
| HOMO-2 | A2 | 2 | -7.891 eV | ||
| HOMO-3 | B1 | 2 | -7.901 eV | ||
| HOMO-4 | A2 | 2 | -8.735 eV | ||
| HOMO-5 | B1 | 2 | -8.790 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.61
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 09:04:04
Legacy ID None
System
Full Name Heptaphene
Short Name heptaphene
Formula C30H18
Mass 378.5 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 2051 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix