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

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.208 2.484 eV
▸ S2 B1 0.010 3.499 eV
▸ S3 A2 0.000 3.621 eV
▸ S4 A2 0.000 3.995 eV
▸ S5 A2 0.000 4.143 eV
▸ S6 B1 0.001 4.194 eV
▸ S7 B1 0.002 4.557 eV
▸ S8 A2 0.000 4.608 eV
▸ S9 B1 1.664 4.715 eV
▸ S10 B2 0.003 4.739 eV
▸ S11 A1 0.000 4.778 eV
▸ S12 A2 0.000 4.796 eV
▸ S13 B2 0.002 4.841 eV
▸ S14 B1 3.137 4.892 eV
▸ S15 A2 0.000 5.408 eV
▸ S16 B2 0.017 5.442 eV
▸ S17 A2 0.000 5.658 eV
▸ S18 B2 0.090 5.717 eV
▸ S19 B2 0.002 5.802 eV
▸ S20 A1 0.000 5.845 eV
▸ S21 A1 0.006 5.850 eV
▸ S22 A1 0.036 5.921 eV
▸ S23 A1 0.036 5.959 eV
▸ S24 B2 0.430 5.964 eV
▸ S25 B1 0.001 5.967 eV
▸ S26 B2 0.135 6.003 eV
▸ S27 A1 0.029 6.021 eV
▸ S28 B2 0.003 6.141 eV
▸ S29 B1 0.000 6.170 eV
▸ S30 A1 0.006 6.181 eV
▸ S31 B2 0.000 6.219 eV
▸ S32 A1 0.000 6.245 eV
▸ S33 A2 0.000 6.256 eV
▸ S34 A1 0.009 6.313 eV
▸ S35 B2 0.015 6.349 eV
▸ S36 B2 0.349 6.396 eV
▸ S37 B2 0.091 6.405 eV
▸ S38 A2 0.000 6.405 eV
▸ S39 B1 0.005 6.407 eV
▸ S40 A1 0.005 6.420 eV
▸ S41 A1 0.034 6.443 eV
▸ S42 A2 0.000 6.459 eV
▸ S43 B2 0.013 6.473 eV
▸ S44 B1 0.000 6.488 eV
▸ S45 A2 0.000 6.496 eV
▸ S46 A2 0.000 6.531 eV
▸ S47 B1 0.004 6.577 eV
▸ S48 A1 0.000 6.613 eV
▸ S49 B2 0.001 6.646 eV
▸ S50 B2 0.001 6.677 eV
▸ S51 A1 0.000 6.717 eV
▸ S52 A2 0.000 6.755 eV
▸ S53 A1 0.000 6.767 eV
▸ S54 A1 0.000 6.797 eV
▸ S55 B2 0.010 6.819 eV
▸ S56 B1 0.000 6.843 eV
▸ S57 A1 0.000 6.851 eV
▸ S58 B1 0.000 6.856 eV
▸ S59 A2 0.000 6.864 eV
▸ S60 B2 0.000 6.903 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 2026-09-10 11:20:44

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

PubChem CID 71414459

Formula C30H18S2

Mass 442.6 u

Point Group C2v

Orientation xy

Aliases 2,2'-(Pentacene-6,13-diyl)dithiophene
Thiophene, 2,2'-(6,13-pentacenediyl)bis-

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

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

ABSORPTION SPECTRUM