N,N-dimethylperylene-3,4,9,10-tetracarboxylic diimide (C26H14N2O4) - #2018

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 Au 0 -0.493 eV
LUMO+2 Au 0 -0.738 eV
LUMO+1 Au 0 -0.930 eV
LUMO ● Ag 0 -2.729 eV
HOMO ● Au 2 -7.400 eV
HOMO-1 Ag 2 -9.100 eV
HOMO-2 Au 2 -9.239 eV
HOMO-3 Ag 2 -9.314 eV
HOMO-4 Ag 2 -9.326 eV
HOMO-5 Au 2 -9.424 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -38348.98

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:49:40

Legacy ID None

System

Full Name N,N-dimethylperylene-3,4,9,10-tetracarboxylic diimide

Short Name MePTCDI

Formula C26H14N2O4

Mass 418.4 u

Point Group Ci

Orientation xz

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
2018 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM