7-Fluoro-6,17-bis(3-fluorothiophen-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 (C26H9F3S4Se2) - #2232

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 0.348 eV
LUMO+2 A" 0 0.274 eV
LUMO+1 A" 0 -0.560 eV
LUMO ● A" 0 -1.261 eV
HOMO ● A" 2 -6.601 eV
HOMO-1 A" 2 -7.257 eV
HOMO-2 A" 2 -7.298 eV
HOMO-3 A" 2 -7.715 eV
HOMO-4 A" 2 -8.220 eV
HOMO-5 A" 2 -8.638 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -209297.08

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 10:50:25

Added 2026-09-15 09:25:04

Legacy ID None

System

Full Name 7-Fluoro-6,17-bis(3-fluorothiophen-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 CID141655044

Formula C26H9F3S4Se2

Mass 664.5 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
2232 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM