4-(9H-carbazol-3-ylimino)cyclohexa-2,5-dien-1-one (C18H12N2O) - #1549

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 0.937 eV
LUMO+2 A 0 0.676 eV
LUMO+1 A 0 -0.198 eV
LUMO ● A 0 -1.938 eV
HOMO ● A 2 -7.072 eV
HOMO-1 A 2 -7.612 eV
HOMO-2 A 2 -8.491 eV
HOMO-3 A 2 -8.883 eV
HOMO-4 A 2 -9.211 eV
HOMO-5 A 2 -9.591 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23875.44

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 15:19:19

Added 2026-09-10 20:52:26

Legacy ID None

System

Full Name 4-(9H-carbazol-3-ylimino)cyclohexa-2,5-dien-1-one

Short Name Vat Blue 43

PubChem CID 73995

Formula C18H12N2O

Mass 272.3 u

Point Group C1

Orientation xy

Aliases 4-[(9H-CARBAZOL-3-YL)IMINO]CYCLOHEXA-2,5-DIEN-1-ONE
C.I. Vat Blue 43

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1549 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM