11-Methoxy-5H-[1,3]dioxolo[4,5-b]acridin-10-one (C15H11NO4) - #1678

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 A 0 1.510 eV
LUMO+2 A 0 0.929 eV
LUMO+1 A 0 0.567 eV
LUMO ● A 0 -0.524 eV
HOMO ● A 2 -6.913 eV
HOMO-1 A 2 -7.985 eV
HOMO-2 A 2 -8.249 eV
HOMO-3 A 2 -8.512 eV
HOMO-4 A 2 -8.713 eV
HOMO-5 A 2 -9.366 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25400.48

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:23:00

Legacy ID None

System

Full Name 11-Methoxy-5H-[1,3]dioxolo[4,5-b]acridin-10-one

Short Name evoxanthidine

Formula C15H11NO4

Mass 269.3 u

Point Group C1

Orientation xy

Geometry

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1678 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM