5-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene (C34H13F3S4Se2) - #2241

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 0.122 eV
LUMO+2 A" 0 -0.521 eV
LUMO+1 A" 0 -0.977 eV
LUMO ● A" 0 -1.022 eV
HOMO ● A" 2 -6.770 eV
HOMO-1 A" 2 -7.073 eV
HOMO-2 A" 2 -7.098 eV
HOMO-3 A" 2 -7.802 eV
HOMO-4 A" 2 -7.855 eV
HOMO-5 A" 2 -8.081 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -217657.36

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 18:21:17

Added 2026-09-15 09:32:25

Legacy ID None

System

Full Name 5-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene

Short Name CID141655058

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
2241 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM