5-Phenoxy-anthra[1,9-cd]isoxazol-6-one (C20H11NO3) - #1551

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 0.565 eV
LUMO+2 A 0 0.143 eV
LUMO+1 A 0 -0.279 eV
LUMO ● A 0 -1.892 eV
HOMO ● A 2 -7.355 eV
HOMO-1 A 2 -8.355 eV
HOMO-2 A 2 -8.908 eV
HOMO-3 A 2 -8.942 eV
HOMO-4 A 2 -8.980 eV
HOMO-5 A 2 -9.142 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -28536.09

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 21:16:17

Added 2026-09-10 20:52:54

Legacy ID None

System

Full Name 5-Phenoxy-anthra[1,9-cd]isoxazol-6-one

Short Name CID776372

PubChem CID 776372

Formula C20H11NO3

Mass 313.3 u

Point Group C1

Orientation xz

Aliases 10-phenoxy-15-oxa-14-azatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
5-phenoxy-6H-anthra[1,9-cd][1,2]oxazol-6-one
5-phenoxy-6H-anthra[1,9-cd]isoxazol-6-one

Geometry

Substrate

Light

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1551 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

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Serving Binaries

Transition Matrix

ENERGY SPECTRUM