11,22-Bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene (C48H34) - #2125

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A" 0 0.390 eV
LUMO+2 A" 0 0.118 eV
LUMO+1 A" 0 -0.116 eV
LUMO ● A" 0 -1.568 eV
HOMO ● A" 2 -5.911 eV
HOMO-1 A" 2 -7.385 eV
HOMO-2 A" 2 -7.670 eV
HOMO-3 A' 2 -7.879 eV
HOMO-4 A' 2 -7.885 eV
HOMO-5 A" 2 -8.003 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50315.93

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 05:25:11

Added 2026-09-15 07:47:04

Legacy ID None

System

Full Name 11,22-Bis(2,4,6-trimethylphenyl)nonacyclo[16.12.0.02,15.03,12.04,29.05,10.06,27.021,30.023,28]triaconta-1(18),2(15),3,5,7,9,11,13,16,19,21,23,25,27,29-pentadecaene

Short Name CID102453744

Formula C48H34

Mass 610.8 u

Point Group Cs

Orientation yx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2125 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM