N,N-dimethylnaphthalene-1,4,5,8-tetracarboxylic diimide (C16H10N2O4) - #1611

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 Au 0 0.101 eV
LUMO+2 Ag 0 -0.356 eV
LUMO+1 Bu 0 -0.635 eV
LUMO ● Bg 0 -2.563 eV
HOMO ● Au 2 -8.615 eV
HOMO-1 Bu 2 -9.320 eV
HOMO-2 Bg 2 -9.589 eV
HOMO-3 Ag 2 -9.659 eV
HOMO-4 Bu 2 -9.766 eV
HOMO-5 Au 2 -9.768 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27913.93

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:05:50

Legacy ID None

System

Full Name N,N-dimethylnaphthalene-1,4,5,8-tetracarboxylic diimide

Short Name MeNTCDI

Formula C16H10N2O4

Mass 294.3 u

Point Group C2h

Orientation yz

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
1611 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM