6,17-Bis(3,4-difluorothiophen-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 (C26H8F4S4Se2) - #2221

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 0.236 eV
LUMO+2 A" 0 0.148 eV
LUMO+1 A" 0 -0.773 eV
LUMO ● A" 0 -1.384 eV
HOMO ● A" 2 -6.693 eV
HOMO-1 A" 2 -7.326 eV
HOMO-2 A" 2 -7.454 eV
HOMO-3 A" 2 -7.820 eV
HOMO-4 A" 2 -8.352 eV
HOMO-5 A" 2 -8.721 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -211997.78

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 11:59:41

Added 2026-09-15 09:15:17

Legacy ID None

System

Full Name 6,17-Bis(3,4-difluorothiophen-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 CID141655017

Formula C26H8F4S4Se2

Mass 682.5 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
2221 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM