(3E)-3-(azulen-1-ylmethylidene)-5-bromo-1H-indol-2-one (C19H12BrNO) - #1906

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 0.663 eV
LUMO+2 A 0 -0.088 eV
LUMO+1 A 0 -1.313 eV
LUMO ● A 0 -1.483 eV
HOMO ● A 2 -6.806 eV
HOMO-1 A 2 -7.533 eV
HOMO-2 A 2 -8.198 eV
HOMO-3 A 2 -8.576 eV
HOMO-4 A 2 -9.048 eV
HOMO-5 A 2 -9.552 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -93472.22

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:57:04

Legacy ID None

System

Full Name (3E)-3-(azulen-1-ylmethylidene)-5-bromo-1H-indol-2-one

Short Name CID25264352

Formula C19H12BrNO

Mass 350.2 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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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1906 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM