7,18-Difluoro-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 (C34H12F4S2Se4) - #2203

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 -1.172 eV
LUMO+2 A 0 -1.724 eV
LUMO+1 A 0 -1.979 eV
LUMO ● A 0 -2.599 eV
HOMO ● A 2 -6.311 eV
HOMO-1 A 2 -6.692 eV
HOMO-2 A 2 -7.360 eV
HOMO-3 A 2 -7.403 eV
HOMO-4 A 2 -7.514 eV
HOMO-5 A 2 -7.846 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -329378.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-13 08:13:42

Added 2026-09-15 09:00:06

Legacy ID None

System

Full Name 7,18-Difluoro-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 CID141654988

Formula C34H12F4S2Se4

Mass 876.5 u

Point Group C1

Orientation xz

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
2203 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM