2-[2-[4-(Trifluoromethyl)phenyl]thieno[3,2-b]thiophen-5-yl]-[1]benzothiolo[3,2-b][1]benzothiole (C27H13F3S4) - #2257

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 0.322 eV
LUMO+2 A 0 0.248 eV
LUMO+1 A 0 -0.433 eV
LUMO ● A 0 -1.100 eV
HOMO ● A 2 -6.898 eV
HOMO-1 A 2 -7.422 eV
HOMO-2 A 2 -7.907 eV
HOMO-3 A 2 -8.027 eV
HOMO-4 A 2 -8.423 eV
HOMO-5 A 2 -9.067 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -79694.49

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 19:37:25

Added 2026-09-15 09:47:22

Legacy ID None

System

Full Name 2-[2-[4-(Trifluoromethyl)phenyl]thieno[3,2-b]thiophen-5-yl]-[1]benzothiolo[3,2-b][1]benzothiole

Short Name CID156519761

Formula C27H13F3S4

Mass 522.6 u

Point Group C1

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
2257 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM