Alpha,omega-bis(dicyanovinyl)-4-oligothiophene (C24H10N4S4) - #2333

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 B 0 -0.368 eV
LUMO+2 A 0 -1.254 eV
LUMO+1 B 0 -2.269 eV
LUMO ● A 0 -2.623 eV
HOMO ● B 2 -7.317 eV
HOMO-1 A 2 -8.226 eV
HOMO-2 B 2 -9.160 eV
HOMO-3 A 2 -9.394 eV
HOMO-4 B 2 -9.570 eV
HOMO-5 A 2 -9.686 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -74337.62

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 15:26:34

Added 2026-09-15 11:01:57

Legacy ID None

System

Full Name Alpha,omega-bis(dicyanovinyl)-4-oligothiophene

Short Name DCV4T

Formula C24H10N4S4

Mass 482.6 u

Point Group C2

Orientation yx

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
2333 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM