2-[5,16-Difluoro-17-(3-fluoro-2-pyridinyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-3-fluoropyridine (C28H10F4N2S4) - #2191

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 0.149 eV
LUMO+2 B 0 -0.443 eV
LUMO+1 A 0 -0.842 eV
LUMO ● B 0 -0.962 eV
HOMO ● A 2 -6.783 eV
HOMO-1 B 2 -7.356 eV
HOMO-2 A 2 -7.416 eV
HOMO-3 A 2 -8.278 eV
HOMO-4 B 2 -8.359 eV
HOMO-5 B 2 -9.054 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -86378.58

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 01:24:07

Added 2026-09-15 08:49:55

Legacy ID None

System

Full Name 2-[5,16-Difluoro-17-(3-fluoro-2-pyridinyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-3-fluoropyridine

Short Name CID138554843

Formula C28H10F4N2S4

Mass 578.6 u

Point Group C2

Orientation yx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

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Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2191 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM