6,17-Bis(2-fluorophenyl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene (C30H14F2S2Se2) - #2220

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 0.298 eV
LUMO+2 A 0 -0.444 eV
LUMO+1 A 0 -0.747 eV
LUMO ● A 0 -1.460 eV
HOMO ● A 2 -6.961 eV
HOMO-1 A 2 -7.001 eV
HOMO-2 A 2 -7.314 eV
HOMO-3 A 2 -7.673 eV
HOMO-4 A 2 -8.213 eV
HOMO-5 A 2 -8.642 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -189132.51

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-12 02:01:58

Added 2026-09-15 09:14:34

Legacy ID None

System

Full Name 6,17-Bis(2-fluorophenyl)-11,22-dithia-7,18-diselenahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene

Short Name CID141655015

Formula C30H14F2S2Se2

Mass 634.5 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
2220 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM