6,17-Bis(3-fluoro-1-benzothiophen-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 (C34H14F2S6) - #2178

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 0.490 eV
LUMO+2 A 0 -0.387 eV
LUMO+1 A 0 -0.884 eV
LUMO ● A 0 -0.977 eV
HOMO ● A 2 -6.715 eV
HOMO-1 A 2 -7.037 eV
HOMO-2 A 2 -7.075 eV
HOMO-3 A 2 -7.810 eV
HOMO-4 A 2 -7.843 eV
HOMO-5 A 2 -8.154 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 10:33:30

Added 2026-09-15 08:36:57

Legacy ID None

System

Full Name 6,17-Bis(3-fluoro-1-benzothiophen-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 CID138554457

Formula C34H14F2S6

Mass 652.8 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
2178 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM