6,17-Bis(3-fluoro-1-benzothiophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene (C34H14F2S6) - #2177

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 0.403 eV
LUMO+2 A" 0 0.118 eV
LUMO+1 A" 0 -0.761 eV
LUMO ● A" 0 -1.303 eV
HOMO ● A" 2 -6.535 eV
HOMO-1 A" 2 -7.192 eV
HOMO-2 A" 2 -7.255 eV
HOMO-3 A" 2 -7.634 eV
HOMO-4 A" 2 -7.859 eV
HOMO-5 A" 2 -8.011 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -105922.79

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 09:21:36

Added 2026-09-15 08:36:04

Legacy ID None

System

Full Name 6,17-Bis(3-fluoro-1-benzothiophen-2-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaene

Short Name CID138554456

Formula C34H14F2S6

Mass 652.8 u

Point Group Cs

Orientation yx

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
2177 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM