1,6-bis(thiophen-2-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione (C22H10O2S4) - excitons of #1072

CAM-B3LYP def2-TZVP 56 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Ag 0.000 2.203 eV
▸ S2 Bu 2.594 2.233 eV
▸ S3 Bu 0.173 2.887 eV
▸ S4 Ag 0.000 3.243 eV
▸ S5 Bg 0.000 3.305 eV
▸ S6 Au 0.000 3.305 eV
▸ S7 Ag 0.000 3.499 eV
▸ S8 Ag 0.000 3.554 eV
▸ S9 Bu 0.020 3.557 eV
▸ S10 Bu 0.087 4.284 eV
▸ S11 Ag 0.000 4.330 eV
▸ S12 Ag 0.000 4.577 eV
▸ S13 Bu 0.766 4.616 eV
▸ S14 Ag 0.000 4.894 eV
▸ S15 Au 0.000 4.997 eV
▸ S16 Bu 0.277 5.020 eV
▸ S17 Ag 0.000 5.169 eV
▸ S18 Bu 0.065 5.254 eV
▸ S19 Bg 0.000 5.271 eV
▸ S20 Au 0.000 5.284 eV
▸ S21 Ag 0.000 5.395 eV
▸ S22 Bu 0.258 5.416 eV
▸ S23 Bu 0.055 5.585 eV
▸ S24 Au 0.000 5.621 eV
▸ S25 Bg 0.000 5.646 eV
▸ S26 Bg 0.000 5.675 eV
▸ S27 Au 0.000 5.686 eV
▸ S28 Bu 0.108 5.811 eV
▸ S29 Au 0.001 5.853 eV
▸ S30 Bg 0.000 5.859 eV
▸ S31 Ag 0.000 5.892 eV
▸ S32 Bu 0.202 5.940 eV
▸ S33 Ag 0.000 5.967 eV
▸ S34 Bu 0.669 5.997 eV
▸ S35 Bg 0.000 6.022 eV
▸ S36 Au 0.000 6.041 eV
▸ S37 Ag 0.000 6.060 eV
▸ S38 Bg 0.000 6.071 eV
▸ S39 Au 0.001 6.193 eV
▸ S40 Bu 0.055 6.257 eV
▸ S41 Bg 0.000 6.304 eV
▸ S42 Au 0.000 6.311 eV
▸ S43 Ag 0.000 6.380 eV
▸ S44 Bu 0.012 6.407 eV
▸ S45 Bu 0.072 6.529 eV
▸ S46 Au 0.001 6.572 eV
▸ S47 Ag 0.000 6.593 eV
▸ S48 Bu 0.067 6.624 eV
▸ S49 Bg 0.000 6.659 eV
▸ S50 Bg 0.000 6.698 eV
▸ S51 Au 0.001 6.736 eV
▸ S52 Ag 0.000 6.765 eV
▸ S53 Bg 0.000 6.792 eV
▸ S54 Au 0.000 6.811 eV
▸ S55 Ag 0.000 6.834 eV
▸ S56 Ag 0.000 6.851 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -70402.12

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-23 15:17:57

Legacy ID None

System

Full Name 1,6-bis(thiophen-2-yl)naphtho[1,2-b:5,6-b']dithiophene-2,7-dione

Short Name Q2T

Formula C22H10O2S4

Mass 434.6 u

Point Group C2h

Orientation xy

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
1069 B3LYP cc-pVTZ NWChem 0.0 0.0
1072 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM