6,18-Difluoro-7,19-dimethyl-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (C24H14F2S2) - #1982

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 Au 0 0.716 eV
LUMO+2 Bg 0 0.371 eV
LUMO+1 Au 0 -0.204 eV
LUMO ● Bg 0 -1.077 eV
HOMO ● Au 2 -6.674 eV
HOMO-1 Bg 2 -7.427 eV
HOMO-2 Au 2 -7.571 eV
HOMO-3 Bg 2 -8.515 eV
HOMO-4 Au 2 -8.543 eV
HOMO-5 Bg 2 -9.521 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -52210.85

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:31:42

Legacy ID None

System

Full Name 6,18-Difluoro-7,19-dimethyl-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

Short Name CID68012800

Formula C24H14F2S2

Mass 404.5 u

Point Group C2h

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
1982 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM