7,18-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-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 (C34H12F4S4Se2) - #2216

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 -0.059 eV
LUMO+2 A 0 -0.267 eV
LUMO+1 A 0 -1.254 eV
LUMO ● A 0 -1.921 eV
HOMO ● A 2 -6.791 eV
HOMO-1 A 2 -7.122 eV
HOMO-2 A 2 -7.393 eV
HOMO-3 A 2 -7.848 eV
HOMO-4 A 2 -7.913 eV
HOMO-5 A 2 -8.003 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -220350.90

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 20:11:35

Added 2026-09-15 09:11:02

Legacy ID None

System

Full Name 7,18-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-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 CID141655009

Formula C34H12F4S4Se2

Mass 782.6 u

Point Group C1

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
2216 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM