7-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[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) - #2223

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 0.317 eV
LUMO+2 A" 0 0.073 eV
LUMO+1 A" 0 -0.805 eV
LUMO ● A" 0 -1.398 eV
HOMO ● A" 2 -6.617 eV
HOMO-1 A" 2 -7.224 eV
HOMO-2 A" 2 -7.270 eV
HOMO-3 A" 2 -7.573 eV
HOMO-4 A" 2 -7.868 eV
HOMO-5 A" 2 -8.035 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -217657.45

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 18:06:50

Added 2026-09-15 09:16:51

Legacy ID None

System

Full Name 7-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[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 CID141655025

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
2223 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM