5,16-Difluoro-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 (C34H12F4S6) - #2165

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 0.293 eV
LUMO+2 A 0 -0.521 eV
LUMO+1 A 0 -0.864 eV
LUMO ● A 0 -1.065 eV
HOMO ● A 2 -6.873 eV
HOMO-1 A 2 -7.147 eV
HOMO-2 A 2 -7.275 eV
HOMO-3 A 2 -7.823 eV
HOMO-4 A 2 -7.875 eV
HOMO-5 A 2 -8.277 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -111324.68

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 13:15:38

Added 2026-09-15 08:26:15

Legacy ID None

System

Full Name 5,16-Difluoro-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 CID138554434

Formula C34H12F4S6

Mass 688.8 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
2165 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM