3,4,5,11,12,13-Hexafluoroundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene (C40H14F6) - #2121

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 -0.143 eV
LUMO+2 B 0 -0.793 eV
LUMO+1 A 0 -1.030 eV
LUMO ● B 0 -1.518 eV
HOMO ● B 2 -6.786 eV
HOMO-1 A 2 -7.366 eV
HOMO-2 B 2 -7.727 eV
HOMO-3 B 2 -8.504 eV
HOMO-4 A 2 -8.673 eV
HOMO-5 A 2 -8.905 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -57997.98

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 05:41:54

Added 2026-09-15 07:43:29

Legacy ID None

System

Full Name 3,4,5,11,12,13-Hexafluoroundecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene

Short Name CID102131291

Formula C40H14F6

Mass 608.5 u

Point Group C2

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
2121 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM