N-pyren-1-ylacetamide (C18H13NO) - #1613

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 1.139 eV
LUMO+2 A 0 0.678 eV
LUMO+1 A 0 0.096 eV
LUMO ● A 0 -0.804 eV
HOMO ● A 2 -6.690 eV
HOMO-1 A 2 -7.802 eV
HOMO-2 A 2 -8.719 eV
HOMO-3 A 2 -8.877 eV
HOMO-4 A 2 -8.969 eV
HOMO-5 A 2 -9.753 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22403.75

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:06:25

Legacy ID None

System

Full Name N-pyren-1-ylacetamide

Short Name N-1-Pyrenylacetamide

Formula C18H13NO

Mass 259.3 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
1613 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM