N-(2,3-dihydro-1,4-benzodioxin-6-yl)phenazine-1-carboxamide (C21H15N3O3) - #1917

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 0.896 eV
LUMO+2 A 0 0.045 eV
LUMO+1 A 0 -0.125 eV
LUMO ● A 0 -2.039 eV
HOMO ● A 2 -6.874 eV
HOMO-1 A 2 -7.843 eV
HOMO-2 A 2 -8.035 eV
HOMO-3 A 2 -8.729 eV
HOMO-4 A 2 -8.744 eV
HOMO-5 A 2 -9.112 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -32620.37

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:02:43

Legacy ID None

System

Full Name N-(2,3-dihydro-1,4-benzodioxin-6-yl)phenazine-1-carboxamide

Short Name CID4617636

Formula C21H15N3O3

Mass 357.4 u

Point Group C1

Orientation xy

Geometry

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1917 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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ENERGY SPECTRUM