7-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-5,11,22-trithia-16-selenahexacyclo[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 (C34H13F3S5Se) - #2263

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 0.316 eV
LUMO+2 A" 0 0.079 eV
LUMO+1 A" 0 -0.795 eV
LUMO ● A" 0 -1.389 eV
HOMO ● A" 2 -6.615 eV
HOMO-1 A" 2 -7.226 eV
HOMO-2 A" 2 -7.292 eV
HOMO-3 A" 2 -7.612 eV
HOMO-4 A" 2 -7.875 eV
HOMO-5 A" 2 -8.041 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -163140.60

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 14:43:05

Added 2026-09-15 09:55:01

Legacy ID None

System

Full Name 7-Fluoro-6,17-bis(3-fluoro-1-benzothiophen-2-yl)-5,11,22-trithia-16-selenahexacyclo[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 CID162714704

Formula C34H13F3S5Se

Mass 717.7 u

Point Group Cs

Orientation yx

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
2263 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM