9-Methyloctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11(24),12,14(23),15,17(22),18,20,27-tetradecaene (C29H16) - #1847

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 0.531 eV
LUMO+2 A 0 0.274 eV
LUMO+1 A 0 -0.541 eV
LUMO ● A 0 -0.829 eV
HOMO ● A 2 -6.638 eV
HOMO-1 A 2 -6.912 eV
HOMO-2 A 2 -8.079 eV
HOMO-3 A 2 -8.274 eV
HOMO-4 A 2 -8.387 eV
HOMO-5 A 2 -8.893 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30321.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:25:51

Legacy ID None

System

Full Name 9-Methyloctacyclo[18.6.2.02,7.08,25.011,24.014,23.017,22.021,26]octacosa-1(26),2,4,6,8(25),9,11(24),12,14(23),15,17(22),18,20,27-tetradecaene

Short Name CID129694992

Formula C29H16

Mass 364.4 u

Point Group C1

Orientation xy

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
1847 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM