7-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-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 (C34H13F3S4Se2) - #2245

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 0.157 eV
LUMO+2 A" 0 0.044 eV
LUMO+1 A" 0 -0.827 eV
LUMO ● A" 0 -1.402 eV
HOMO ● A" 2 -6.610 eV
HOMO-1 A" 2 -7.242 eV
HOMO-2 A" 2 -7.274 eV
HOMO-3 A" 2 -7.677 eV
HOMO-4 A" 2 -7.749 eV
HOMO-5 A" 2 -7.914 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -217657.31

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 18:31:42

Added 2026-09-15 09:36:26

Legacy ID None

System

Full Name 7-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-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 CID141655062

Formula C34H13F3S4Se2

Mass 764.7 u

Point Group Cs

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
2245 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM