1-[(7-Oxobenzo[a]phenalen-3-yl)amino]anthracene-9,10-dione (C31H17NO3) - #1979

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 -0.004 eV
LUMO+2 A 0 -0.610 eV
LUMO+1 A 0 -1.398 eV
LUMO ● A 0 -1.864 eV
HOMO ● A 2 -6.964 eV
HOMO-1 A 2 -8.022 eV
HOMO-2 A 2 -8.519 eV
HOMO-3 A 2 -8.660 eV
HOMO-4 A 2 -8.672 eV
HOMO-5 A 2 -8.726 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -40042.25

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:29:56

Legacy ID None

System

Full Name 1-[(7-Oxobenzo[a]phenalen-3-yl)amino]anthracene-9,10-dione

Short Name CID66496

Formula C31H17NO3

Mass 451.5 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
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k-Path

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ID XC Functional Basis Set Code Charge Spin Casida Legacy
1979 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

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Transition Matrix

ENERGY SPECTRUM