4,12,21,29-Tetrafluoroundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19(24),20,22,25(34),26(31),27,29,32,39-icosaene (C40H16F4) - #2127

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 -0.090 eV
LUMO+2 B1 0 -0.834 eV
LUMO+1 B3 0 -1.063 eV
LUMO ● B2 0 -1.304 eV
HOMO ● B1 2 -6.675 eV
HOMO-1 A 2 -7.354 eV
HOMO-2 B2 2 -7.700 eV
HOMO-3 B2 2 -8.393 eV
HOMO-4 B3 2 -8.515 eV
HOMO-5 A 2 -8.816 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -52596.72

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 01:15:20

Added 2026-09-15 07:49:10

Legacy ID None

System

Full Name 4,12,21,29-Tetrafluoroundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2(7),3,5,8(37),9(14),10,12,15(36),16,18(35),19(24),20,22,25(34),26(31),27,29,32,39-icosaene

Short Name CID102523948

Formula C40H16F4

Mass 572.6 u

Point Group D2

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
2127 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM