5-Fluoro-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 (C34H13F3S6) - #2166

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 0.332 eV
LUMO+2 A 0 -0.448 eV
LUMO+1 A 0 -0.818 eV
LUMO ● A 0 -1.014 eV
HOMO ● A 2 -6.803 eV
HOMO-1 A 2 -7.111 eV
HOMO-2 A 2 -7.219 eV
HOMO-3 A 2 -7.786 eV
HOMO-4 A 2 -7.878 eV
HOMO-5 A 2 -8.246 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -108623.72

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 11:09:43

Added 2026-09-15 08:27:12

Legacy ID None

System

Full Name 5-Fluoro-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 CID138554435

Formula C34H13F3S6

Mass 670.8 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
2166 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM