8,23-Bis(3-fluorophenyl)-5,13,20,28-tetrathiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6(11),7,9,15,17,19(27),21(26),22,24,29-tridecaene (C38H18F2S4) - #2138

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 B 0 0.308 eV
LUMO+2 B 0 -0.126 eV
LUMO+1 A 0 -0.448 eV
LUMO ● B 0 -1.328 eV
HOMO ● A 2 -6.546 eV
HOMO-1 B 2 -7.366 eV
HOMO-2 A 2 -7.419 eV
HOMO-3 B 2 -7.964 eV
HOMO-4 A 2 -8.020 eV
HOMO-5 A 2 -8.482 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -88463.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 08:25:40

Added 2026-09-15 07:59:17

Legacy ID None

System

Full Name 8,23-Bis(3-fluorophenyl)-5,13,20,28-tetrathiaoctacyclo[14.14.0.03,14.04,12.06,11.018,29.019,27.021,26]triaconta-1,3(14),4(12),6(11),7,9,15,17,19(27),21(26),22,24,29-tridecaene

Short Name CID118283402

Formula C38H18F2S4

Mass 640.8 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
2138 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM