Anthra[2,3-b:7,6-b]dithiophene (C18H10S2) - #1441

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 1.316 eV
LUMO+2 A2 0 0.776 eV
LUMO+1 A2 0 0.136 eV
LUMO ● B2 0 -1.233 eV
HOMO ● B2 2 -6.165 eV
HOMO-1 A2 2 -7.532 eV
HOMO-2 A2 2 -7.757 eV
HOMO-3 B2 2 -8.710 eV
HOMO-4 B2 2 -9.274 eV
HOMO-5 A2 2 -9.744 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40488.60

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:24:01

Legacy ID None

System

Full Name Anthra[2,3-b:7,6-b]dithiophene

Short Name ADT

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
1441 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM