7,18-Difluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-5,11,16,22-tetrathiahexacyclo[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) - #2205

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 Au 0 0.222 eV
LUMO+2 Bg 0 0.033 eV
LUMO+1 Au 0 -0.828 eV
LUMO ● Bg 0 -1.475 eV
HOMO ● Au 2 -6.680 eV
HOMO-1 Bg 2 -7.268 eV
HOMO-2 Au 2 -7.330 eV
HOMO-3 Bg 2 -7.669 eV
HOMO-4 Au 2 -7.739 eV
HOMO-5 Bg 2 -7.972 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -220358.44

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 20:00:58

Added 2026-09-15 09:01:58

Legacy ID None

System

Full Name 7,18-Difluoro-6,17-bis(3-fluoro-1-benzoselenophen-2-yl)-5,11,16,22-tetrathiahexacyclo[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 CID141654992

Formula C34H12F4S4Se2

Mass 782.6 u

Point Group C2h

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
2205 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM