19-Thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene (C18H10S) - #1760

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 A2 0 1.466 eV
LUMO+2 B1 0 0.275 eV
LUMO+1 B1 0 -0.175 eV
LUMO ● A2 0 -0.359 eV
HOMO ● B1 2 -7.078 eV
HOMO-1 A2 2 -7.524 eV
HOMO-2 A2 2 -8.366 eV
HOMO-3 B1 2 -8.438 eV
HOMO-4 A2 2 -9.675 eV
HOMO-5 B1 2 -9.940 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29653.21

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:43:08

Legacy ID None

System

Full Name 19-Thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene

Short Name triphenyleno(4,5-bcd)thiophene

Formula C18H10S

Mass 258.3 u

Point Group C2v

Orientation zy

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
1760 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM