5-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene (C34H13F3S2Se4) - #2214

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 0.463 eV
LUMO+2 A" 0 -0.503 eV
LUMO+1 A" 0 -1.003 eV
LUMO ● A" 0 -1.056 eV
HOMO ● A" 2 -6.772 eV
HOMO-1 A" 2 -7.063 eV
HOMO-2 A" 2 -7.097 eV
HOMO-3 A" 2 -7.634 eV
HOMO-4 A" 2 -7.735 eV
HOMO-5 A" 2 -8.035 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -326691.27

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 01:27:26

Added 2026-09-15 09:09:15

Legacy ID None

System

Full Name 5-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2,4(8),5,9,13(21),14,16,19-nonaene

Short Name CID141655006

Formula C34H13F3S2Se4

Mass 858.5 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
2214 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM