REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A" | 0 | 0.105 eV | ||
| LUMO+2 | A" | 0 | -0.530 eV | ||
| LUMO+1 | A" | 0 | -1.165 eV | ||
| LUMO ● | A" | 0 | -1.668 eV | ||
| HOMO ● | A" | 2 | -6.212 eV | ||
| HOMO-1 | A" | 2 | -7.069 eV | ||
| HOMO-2 | A" | 2 | -7.551 eV | ||
| HOMO-3 | A" | 2 | -8.160 eV | ||
| HOMO-4 | A" | 2 | -8.283 eV | ||
| HOMO-5 | A' | 2 | -8.688 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37616.84
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 09:09:26
Legacy ID None
System
Full Name Octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6(11),9,12,14,16,18,20,22,24,26,28,30,32-hexadecaen-7-one
Short Name octaphenone
Formula C34H20O
Mass 444.5 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 2062 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix