6,17-Bis(3-fluorobenzo[f][1]benzothiol-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 (C42H18F2S6) - #2179

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 -0.105 eV
LUMO+2 A 0 -0.480 eV
LUMO+1 A 0 -1.154 eV
LUMO ● A 0 -1.211 eV
HOMO ● A 2 -6.697 eV
HOMO-1 A 2 -6.894 eV
HOMO-2 A 2 -6.912 eV
HOMO-3 A 2 -7.391 eV
HOMO-4 A 2 -7.443 eV
HOMO-5 A 2 -8.080 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -114282.65

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 17:41:33

Added 2026-09-15 08:37:54

Legacy ID None

System

Full Name 6,17-Bis(3-fluorobenzo[f][1]benzothiol-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 CID138554458

Formula C42H18F2S6

Mass 753.0 u

Point Group C1

Orientation xz

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
2179 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM