Tetracene-5-carbaldehyde (C19H12O) - #1366

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 0.447 eV
LUMO+2 A 0 0.181 eV
LUMO+1 A 0 0.030 eV
LUMO ● A 0 -1.858 eV
HOMO ● A 2 -6.620 eV
HOMO-1 A 2 -8.197 eV
HOMO-2 A 2 -8.239 eV
HOMO-3 A 2 -8.589 eV
HOMO-4 A 2 -9.582 eV
HOMO-5 A 2 -9.894 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -21932.73

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:07:39

Legacy ID None

System

Full Name Tetracene-5-carbaldehyde

Short Name 5-naphthacenecarboxaldehyde

Formula C19H12O

Mass 256.3 u

Point Group C1

Orientation xy

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
1366 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM