10,11-Dithiapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene (C18H10S2) - #1711

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 B2 0 0.290 eV
LUMO+2 B2 0 0.150 eV
LUMO+1 B1 0 -0.175 eV
LUMO ● A2 0 -1.457 eV
HOMO ● A2 2 -5.904 eV
HOMO-1 B2 2 -8.100 eV
HOMO-2 A2 2 -8.199 eV
HOMO-3 B2 2 -8.238 eV
HOMO-4 B2 2 -9.624 eV
HOMO-5 A2 2 -9.657 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40489.00

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:31:01

Legacy ID None

System

Full Name 10,11-Dithiapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene

Short Name naphthaceno[5,6-cd]-1,2-dithiole

Formula C18H10S2

Mass 290.4 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
1711 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM