2-(4-Methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-dione (C34H19F3O2) - #2300

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 -0.164 eV
LUMO+2 A 0 -0.781 eV
LUMO+1 A 0 -1.273 eV
LUMO ● A 0 -2.031 eV
HOMO ● A 2 -7.558 eV
HOMO-1 A 2 -8.075 eV
HOMO-2 A 2 -8.764 eV
HOMO-3 A 2 -8.826 eV
HOMO-4 A 2 -8.964 eV
HOMO-5 A 2 -9.123 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -47800.62

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:26:53

Added 2026-09-15 10:28:29

Legacy ID None

System

Full Name 2-(4-Methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-dione

Short Name CID58518204

Formula C34H19F3O2

Mass 516.5 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
2300 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM