5,16-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-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),5,9,13,15(19),16,20-nonaene (C34H12F4S4Se2) - #2219

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 Bu 0 0.069 eV
LUMO+2 Bg 0 -0.621 eV
LUMO+1 Au 0 -1.015 eV
LUMO ● Bg 0 -1.063 eV
HOMO ● Au 2 -6.830 eV
HOMO-1 Bg 2 -7.077 eV
HOMO-2 Au 2 -7.194 eV
HOMO-3 Au 2 -7.842 eV
HOMO-4 Bg 2 -7.937 eV
HOMO-5 Bg 2 -8.054 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -220358.19

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 19:47:58

Added 2026-09-15 09:13:34

Legacy ID None

System

Full Name 5,16-Difluoro-6,17-bis(3-fluoro-1-benzothiophen-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),5,9,13,15(19),16,20-nonaene

Short Name CID141655014

Formula C34H12F4S4Se2

Mass 782.6 u

Point Group C2h

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
2219 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM