7-Phenyl-3-pyren-1-ylimino-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-6-one (C28H21N3O2) - #1986

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 0.596 eV
LUMO+2 A 0 0.438 eV
LUMO+1 A 0 0.340 eV
LUMO ● A 0 -0.410 eV
HOMO ● A 2 -6.275 eV
HOMO-1 A 2 -7.455 eV
HOMO-2 A 2 -8.128 eV
HOMO-3 A 2 -8.253 eV
HOMO-4 A 2 -8.440 eV
HOMO-5 A 2 -8.782 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37929.35

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:33:26

Legacy ID None

System

Full Name 7-Phenyl-3-pyren-1-ylimino-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-6-one

Short Name CID72164570

Formula C28H21N3O2

Mass 431.5 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
1986 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM