2-(13-Thiophen-2-ylpentacen-6-yl)thiophene (C30H18S2) - #1776

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 0.618 eV
LUMO+2 A2 0 0.258 eV
LUMO+1 B1 0 -0.011 eV
LUMO ● A1 0 -1.782 eV
HOMO ● B2 2 -6.022 eV
HOMO-1 A2 2 -7.467 eV
HOMO-2 B1 2 -7.921 eV
HOMO-3 A2 2 -8.080 eV
HOMO-4 B1 2 -8.107 eV
HOMO-5 B1 2 -8.530 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53060.74

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 06:54:16

Legacy ID None

System

Full Name 2-(13-Thiophen-2-ylpentacen-6-yl)thiophene

Short Name 2-(13-thiophen-2-ylpentacen-6-yl)thiophene

Formula C30H18S2

Mass 442.6 u

Point Group C2v

Orientation xy

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
1776 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM