5-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-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 (C34H13F3S4Se2) - #2235

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 0.148 eV
LUMO+2 A" 0 -0.481 eV
LUMO+1 A" 0 -0.976 eV
LUMO ● A" 0 -1.067 eV
HOMO ● A" 2 -6.772 eV
HOMO-1 A" 2 -7.081 eV
HOMO-2 A" 2 -7.109 eV
HOMO-3 A" 2 -7.723 eV
HOMO-4 A" 2 -7.746 eV
HOMO-5 A" 2 -8.151 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -217657.35

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 17:59:59

Added 2026-09-15 09:27:33

Legacy ID None

System

Full Name 5-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-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 CID141655051

Formula C34H13F3S4Se2

Mass 764.7 u

Point Group Cs

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
2235 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM