5-Fluoro-6,17-bis(3-fluorothiophen-2-yl)-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-nonaene (C26H9F3S6) - #2167

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 0.662 eV
LUMO+2 A 0 -0.373 eV
LUMO+1 A 0 -0.711 eV
LUMO ● A 0 -0.858 eV
HOMO ● A 2 -6.763 eV
HOMO-1 A 2 -7.133 eV
HOMO-2 A 2 -7.147 eV
HOMO-3 A 2 -8.154 eV
HOMO-4 A 2 -8.221 eV
HOMO-5 A 2 -8.697 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -100263.27

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 00:38:57

Added 2026-09-15 08:28:04

Legacy ID None

System

Full Name 5-Fluoro-6,17-bis(3-fluorothiophen-2-yl)-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-nonaene

Short Name CID138554436

Formula C26H9F3S6

Mass 570.7 u

Point Group C1

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
2167 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM