9,14-Dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (C18H8S2) - #1545

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A1 0 1.302 eV
LUMO+2 B2 0 0.380 eV
LUMO+1 A2 0 -0.246 eV
LUMO ● B2 0 -0.523 eV
HOMO ● A2 2 -6.941 eV
HOMO-1 B2 2 -7.436 eV
HOMO-2 A2 2 -8.465 eV
HOMO-3 A2 2 -8.703 eV
HOMO-4 B2 2 -8.715 eV
HOMO-5 B2 2 -10.025 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40456.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:51:21

Legacy ID None

System

Full Name 9,14-Dithiahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

Short Name CID6428181

Formula C18H8S2

Mass 288.4 u

Point Group C2v

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
1545 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM