2-Methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione (C30H18O4) - #1980

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B 0 -0.594 eV
LUMO+2 A 0 -0.624 eV
LUMO+1 A 0 -1.671 eV
LUMO ● B 0 -1.811 eV
HOMO ● A 2 -8.246 eV
HOMO-1 B 2 -8.258 eV
HOMO-2 A 2 -8.675 eV
HOMO-3 B 2 -8.777 eV
HOMO-4 B 2 -8.942 eV
HOMO-5 A 2 -8.950 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39579.22

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:30:34

Legacy ID None

System

Full Name 2-Methyl-1-(2-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione

Short Name CID6677

Formula C30H18O4

Mass 442.5 u

Point Group C2

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

Detector

Real Space

Spectrum

Broadening
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Atoms

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Intensity Scale
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1980 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM