(3Z)-3-(azulen-1-ylmethylidene)-5-methyl-1H-indol-2-one (C20H15NO) - #1534

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 1.071 eV
LUMO+2 A 0 0.229 eV
LUMO+1 A 0 -1.270 eV
LUMO ● A 0 -1.348 eV
HOMO ● A 2 -6.421 eV
HOMO-1 A 2 -7.291 eV
HOMO-2 A 2 -7.927 eV
HOMO-3 A 2 -8.500 eV
HOMO-4 A 2 -8.729 eV
HOMO-5 A 2 -9.823 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -24508.08

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:48:11

Legacy ID None

System

Full Name (3Z)-3-(azulen-1-ylmethylidene)-5-methyl-1H-indol-2-one

Short Name CID52948729

Formula C20H15NO

Mass 285.3 u

Point Group C1

Orientation xz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

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Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1534 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM