4,10-Diazadecacyclo[24.6.2.0^{2,6}.0^{7,31}.0^{8,12}.0^{13,30}.0^{14,19}.0^{20,29}.0^{23,28}.0^{27,32}]tetratriaconta-1(32),2(6),7(31),8(12),13(30),14,16,18,20(29),21,23(28),24,26,33-tetradecaene-3,5,9,11-tetrone (C32H12N2O4) - #2330

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 -0.614 eV
LUMO+2 A 0 -0.727 eV
LUMO+1 A 0 -1.606 eV
LUMO ● A 0 -2.172 eV
HOMO ● A 2 -7.297 eV
HOMO-1 A 2 -7.580 eV
HOMO-2 A 2 -8.569 eV
HOMO-3 A 2 -8.819 eV
HOMO-4 A 2 -9.054 eV
HOMO-5 A 2 -9.297 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44537.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 17:49:00

Added 2026-09-15 10:59:38

Legacy ID None

System

Full Name 4,10-Diazadecacyclo[24.6.2.0^{2,6}.0^{7,31}.0^{8,12}.0^{13,30}.0^{14,19}.0^{20,29}.0^{23,28}.0^{27,32}]tetratriaconta-1(32),2(6),7(31),8(12),13(30),14,16,18,20(29),21,23(28),24,26,33-tetradecaene-3,5,9,11-tetrone

Short Name CID91002071

PubChem CID 91002071

Formula C32H12N2O4

Mass 488.5 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
2330 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM