12-(8,11,15-Trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene (C24H10S6) - #2298

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 Bg 0 0.637 eV
LUMO+2 Au 0 0.543 eV
LUMO+1 Bg 0 -0.107 eV
LUMO ● Au 0 -1.145 eV
HOMO ● Bg 2 -6.599 eV
HOMO-1 Au 2 -7.327 eV
HOMO-2 Bg 2 -7.472 eV
HOMO-3 Au 2 -7.792 eV
HOMO-4 Au 2 -8.334 eV
HOMO-5 Bg 2 -8.450 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -90054.07

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 16:10:03

Added 2026-09-15 10:27:11

Legacy ID None

System

Full Name 12-(8,11,15-Trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene

Short Name CID58049725

Formula C24H10S6

Mass 490.7 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
2298 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM