6,17-Bis(2-fluorophenyl)-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 (C30H14F2S4) - #2198

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 0.598 eV
LUMO+2 B 0 -0.286 eV
LUMO+1 A 0 -0.599 eV
LUMO ● B 0 -0.721 eV
HOMO ● A 2 -6.689 eV
HOMO-1 A 2 -7.162 eV
HOMO-2 B 2 -7.234 eV
HOMO-3 B 2 -8.168 eV
HOMO-4 A 2 -8.254 eV
HOMO-5 B 2 -8.722 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -80103.42

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 20:43:21

Added 2026-09-15 08:54:26

Legacy ID None

System

Full Name 6,17-Bis(2-fluorophenyl)-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 CID138554882

Formula C30H14F2S4

Mass 540.7 u

Point Group C2

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
2198 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM