23-Fluoro-34,41-bis(3-fluorophenyl)hexadecacyclo[26.21.2.22,5.229,32.19,13.03,24.04,21.06,20.08,18.025,50.030,46.031,43.033,42.035,40.047,51.017,54]hexapentaconta-1(50),2,4,6(20),7,9,11,13(54),14,16,18,21,23,25,27,29(53),30(46),31(43),32(52),33,35,37,39,41,44,47(51),48,55-octacosaene (C68H31F3) - #2265

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.527 eV
LUMO+2 A 0 -0.599 eV
LUMO+1 A 0 -1.165 eV
LUMO ● A 0 -2.169 eV
HOMO ● A 2 -6.015 eV
HOMO-1 A 2 -7.088 eV
HOMO-2 A 2 -7.144 eV
HOMO-3 A 2 -7.571 eV
HOMO-4 A 2 -7.605 eV
HOMO-5 A 2 -8.141 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -79154.09

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 04:47:19

Added 2026-09-15 09:57:04

Legacy ID None

System

Full Name 23-Fluoro-34,41-bis(3-fluorophenyl)hexadecacyclo[26.21.2.22,5.229,32.19,13.03,24.04,21.06,20.08,18.025,50.030,46.031,43.033,42.035,40.047,51.017,54]hexapentaconta-1(50),2,4,6(20),7,9,11,13(54),14,16,18,21,23,25,27,29(53),30(46),31(43),32(52),33,35,37,39,41,44,47(51),48,55-octacosaene

Short Name CID163542521

Formula C68H31F3

Mass 905.0 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
2265 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM