N-dibenzofuran-3-yl-1,3-benzodioxole-5-carboxamide (C20H13NO4) - #1516

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 0.990 eV
LUMO+2 A 0 0.609 eV
LUMO+1 A 0 0.301 eV
LUMO ● A 0 -0.366 eV
HOMO ● A 2 -7.152 eV
HOMO-1 A 2 -7.728 eV
HOMO-2 A 2 -7.834 eV
HOMO-3 A 2 -8.720 eV
HOMO-4 A 2 -8.848 eV
HOMO-5 A 2 -9.052 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30617.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:43:54

Legacy ID None

System

Full Name N-dibenzofuran-3-yl-1,3-benzodioxole-5-carboxamide

Short Name CID2956928

Formula C20H13NO4

Mass 331.3 u

Point Group C1

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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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1516 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM