6,13-Dipyridin-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (C24H12N4O4) - #1993

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 A2 0 0.067 eV
LUMO+2 B1 0 -0.279 eV
LUMO+1 A1 0 -0.596 eV
LUMO ● B2 0 -2.462 eV
HOMO ● A2 2 -8.526 eV
HOMO-1 A2 2 -9.095 eV
HOMO-2 B2 2 -9.101 eV
HOMO-3 A1 2 -9.260 eV
HOMO-4 A1 2 -9.342 eV
HOMO-5 B1 2 -9.360 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39220.96

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:37:10

Legacy ID None

System

Full Name 6,13-Dipyridin-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

Short Name CID969481

Formula C24H12N4O4

Mass 420.4 u

Point Group C2v

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
1993 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM