N,N-dimethylpyren-1-amine (C18H15N) - #1619

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 1.500 eV
LUMO+2 A 0 0.947 eV
LUMO+1 A 0 0.261 eV
LUMO ● A 0 -0.562 eV
HOMO ● A 2 -6.452 eV
HOMO-1 A 2 -7.623 eV
HOMO-2 A 2 -8.007 eV
HOMO-3 A 2 -8.578 eV
HOMO-4 A 2 -9.222 eV
HOMO-5 A 2 -9.944 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20388.15

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:07:43

Legacy ID None

System

Full Name N,N-dimethylpyren-1-amine

Short Name N,N-dimethylpyren-1-amine

Formula C18H15N

Mass 245.3 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

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Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1619 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM