7-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[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 (C34H13F3S2Se4) - #2234

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 0.050 eV
LUMO+2 A' 0 -0.025 eV
LUMO+1 A" 0 -0.840 eV
LUMO ● A" 0 -1.426 eV
HOMO ● A" 2 -6.611 eV
HOMO-1 A" 2 -7.206 eV
HOMO-2 A" 2 -7.261 eV
HOMO-3 A" 2 -7.579 eV
HOMO-4 A" 2 -7.741 eV
HOMO-5 A" 2 -7.867 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -326691.18

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 23:35:52

Added 2026-09-15 09:26:29

Legacy ID None

System

Full Name 7-Fluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-11,22-dithia-5,16-diselenahexacyclo[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 CID141655049

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
2234 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM