1-Pyren-1-ylethanone (C18H12O) - #1115

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 0.779 eV
LUMO+2 A 0 0.602 eV
LUMO+1 A 0 -0.078 eV
LUMO ● A 0 -1.237 eV
HOMO ● A 2 -7.024 eV
HOMO-1 A 2 -7.989 eV
HOMO-2 A 2 -8.589 eV
HOMO-3 A 2 -8.795 eV
HOMO-4 A 2 -9.307 eV
HOMO-5 A 2 -10.163 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20896.83

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:21:22

Legacy ID None

System

Full Name 1-Pyren-1-ylethanone

Short Name 1-acetylpyrene

Formula C18H12O

Mass 244.3 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
1115 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM