Phenanthro[2,1-b]phenanthro[1',2':4,5]thieno[2,3-d]thiophene (C30H16S2) - #1957

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 Au 0 0.110 eV
LUMO+2 Bg 0 -0.107 eV
LUMO+1 Au 0 -0.293 eV
LUMO ● Bg 0 -0.793 eV
HOMO ● Au 2 -6.811 eV
HOMO-1 Au 2 -7.206 eV
HOMO-2 Bg 2 -7.495 eV
HOMO-3 Bg 2 -7.855 eV
HOMO-4 Au 2 -8.065 eV
HOMO-5 Au 2 -8.898 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -53029.79

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 10:57:54

Added 2026-09-14 08:19:46

Legacy ID None

System

Full Name Phenanthro[2,1-b]phenanthro[1',2':4,5]thieno[2,3-d]thiophene

Short Name CID53308494

PubChem CID 53308494

Formula C30H16S2

Mass 440.6 u

Point Group C2h

Orientation xy

Aliases 16,32-dithiaoctacyclo[15.15.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,31}.0^{19,28}.0^{22,27}]dotriaconta-1(17),2(15),3(12),4,6,8,10,13,18(31),19(28),20,22,24,26,29-pentadecaene

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
1957 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM