N-(9,10-dioxoanthracen-2-yl)benzamide (C21H13NO3) - #1701

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 0.346 eV
LUMO+2 A 0 -0.328 eV
LUMO+1 A 0 -0.702 eV
LUMO ● A 0 -1.763 eV
HOMO ● A 2 -8.107 eV
HOMO-1 A 2 -8.878 eV
HOMO-2 A 2 -8.905 eV
HOMO-3 A 2 -8.944 eV
HOMO-4 A 2 -9.016 eV
HOMO-5 A 2 -9.123 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29608.53

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:28:34

Legacy ID None

System

Full Name N-(9,10-dioxoanthracen-2-yl)benzamide

Short Name n-(9,10-dioxoanthracen-2-yl)benzamide

Formula C21H13NO3

Mass 327.3 u

Point Group C1

Orientation xz

Geometry

Substrate

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1701 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

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Transition Matrix

ENERGY SPECTRUM