7,18-Difluoro-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 (C34H12F4S6) - #2164

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 Au 0 0.176 eV
LUMO+2 Bg 0 0.034 eV
LUMO+1 Au 0 -0.807 eV
LUMO ● Bg 0 -1.471 eV
HOMO ● Au 2 -6.687 eV
HOMO-1 Bg 2 -7.241 eV
HOMO-2 Au 2 -7.394 eV
HOMO-3 Au 2 -7.858 eV
HOMO-4 Bg 2 -7.859 eV
HOMO-5 Bg 2 -8.032 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -111324.50

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 12:51:51

Added 2026-09-15 08:25:18

Legacy ID None

System

Full Name 7,18-Difluoro-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 CID138554433

Formula C34H12F4S6

Mass 688.8 u

Point Group C2h

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
2164 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM