7,7-Difluoro-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (C17H8F2S4) - #1969

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A1 0 1.024 eV
LUMO+2 B1 0 0.324 eV
LUMO+1 A2 0 -0.132 eV
LUMO ● B1 0 -1.282 eV
HOMO ● A2 2 -6.605 eV
HOMO-1 B1 2 -7.870 eV
HOMO-2 A2 2 -8.679 eV
HOMO-3 B1 2 -8.709 eV
HOMO-4 A2 2 -8.983 eV
HOMO-5 A2 2 -9.215 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -66524.94

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:26:13

Legacy ID None

System

Full Name 7,7-Difluoro-4,10-dithiophen-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

Short Name CID57879116

Formula C17H8F2S4

Mass 378.5 u

Point Group C2v

Orientation yz

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
1969 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM