4,5,6,7-Tetrafluoro-9-thiadecacyclo[25.6.2.02,10.03,8.011,32.014,31.017,30.018,23.024,29.028,33]pentatriaconta-1(33),2(10),3,5,7,11(32),12,14(31),15,17(30),18,20,22,24(29),25,27,34-heptadecaene (C34H12F4S) - #2252

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 0.103 eV
LUMO+2 A" 0 -0.226 eV
LUMO+1 A" 0 -0.952 eV
LUMO ● A" 0 -1.192 eV
HOMO ● A" 2 -6.838 eV
HOMO-1 A" 2 -7.135 eV
HOMO-2 A" 2 -7.947 eV
HOMO-3 A" 2 -8.265 eV
HOMO-4 A" 2 -8.621 eV
HOMO-5 A" 2 -8.695 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -57146.14

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 19:33:01

Added 2026-09-15 09:43:05

Legacy ID None

System

Full Name 4,5,6,7-Tetrafluoro-9-thiadecacyclo[25.6.2.02,10.03,8.011,32.014,31.017,30.018,23.024,29.028,33]pentatriaconta-1(33),2(10),3,5,7,11(32),12,14(31),15,17(30),18,20,22,24(29),25,27,34-heptadecaene

Short Name CID148456540

Formula C34H12F4S

Mass 528.5 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
2252 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM