6-(3,4-Difluorothiophen-2-yl)-17-(3-fluoro-4-methylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[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 (C27H11F3S4Se2) - #2267

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 0.266 eV
LUMO+2 A 0 -0.418 eV
LUMO+1 A 0 -0.848 eV
LUMO ● A 0 -1.318 eV
HOMO ● A 2 -6.890 eV
HOMO-1 A 2 -7.045 eV
HOMO-2 A 2 -7.312 eV
HOMO-3 A 2 -7.624 eV
HOMO-4 A 2 -8.289 eV
HOMO-5 A 2 -8.505 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -210362.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 02:27:56

Added 2026-09-15 10:00:56

Legacy ID None

System

Full Name 6-(3,4-Difluorothiophen-2-yl)-17-(3-fluoro-4-methylthiophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[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 CID164014379

Formula C27H11F3S4Se2

Mass 678.6 u

Point Group C1

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
2267 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM