4,5,6,7-Tetrafluoro-9-thiadecacyclo[23.7.1.02,10.03,8.011,32.013,30.016,29.019,28.022,27.026,31]tritriaconta-1(32),2(10),3,5,7,11,13(30),14,16(29),17,19(28),20,22(27),23,25(33),26(31)-hexadecaene (C32H10F4S) - #2254

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 A" 0 0.259 eV
LUMO+2 A" 0 -0.085 eV
LUMO+1 A" 0 -0.860 eV
LUMO ● A" 0 -1.677 eV
HOMO ● A" 2 -7.091 eV
HOMO-1 A" 2 -7.234 eV
HOMO-2 A" 2 -7.339 eV
HOMO-3 A" 2 -8.369 eV
HOMO-4 A" 2 -8.724 eV
HOMO-5 A" 2 -8.872 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -55039.41

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 17:11:54

Added 2026-09-15 09:44:30

Legacy ID None

System

Full Name 4,5,6,7-Tetrafluoro-9-thiadecacyclo[23.7.1.02,10.03,8.011,32.013,30.016,29.019,28.022,27.026,31]tritriaconta-1(32),2(10),3,5,7,11,13(30),14,16(29),17,19(28),20,22(27),23,25(33),26(31)-hexadecaene

Short Name CID152914048

Formula C32H10F4S

Mass 502.5 u

Point Group Cs

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
2254 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM