3,4-Difluorotridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1,3,5,7,9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,41,43,45,47-tetracosaene (C48H22F2) - #2275

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 0.157 eV
LUMO+2 A 0 -0.955 eV
LUMO+1 A 0 -1.055 eV
LUMO ● A 0 -1.166 eV
HOMO ● A 2 -6.623 eV
HOMO-1 A 2 -6.733 eV
HOMO-2 A 2 -7.020 eV
HOMO-3 A 2 -8.182 eV
HOMO-4 A 2 -8.238 eV
HOMO-5 A 2 -8.532 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -55553.16

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 11:19:14

Added 2026-09-15 10:08:49

Legacy ID None

System

Full Name 3,4-Difluorotridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1,3,5,7,9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,41,43,45,47-tetracosaene

Short Name CID175868777

Formula C48H22F2

Mass 636.7 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
2275 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM