4,10-Diazaundecacyclo[28.6.2.02,6.07,35.08,12.013,34.014,19.020,33.021,26.027,32.031,36]octatriaconta-1(36),2(6),7(35),8(12),13(34),14,16,18,20(33),21,23,25,27(32),28,30,37-hexadecaene-3,5,9,11-tetrone (C36H14N2O4) - #2331

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 -0.692 eV
LUMO+2 A 0 -0.806 eV
LUMO+1 A 0 -1.639 eV
LUMO ● A 0 -2.178 eV
HOMO ● A 2 -7.090 eV
HOMO-1 A 2 -7.503 eV
HOMO-2 A 2 -8.428 eV
HOMO-3 A 2 -8.747 eV
HOMO-4 A 2 -8.853 eV
HOMO-5 A 2 -9.021 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -48717.57

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 23:06:42

Added 2026-09-15 11:00:21

Legacy ID None

System

Full Name 4,10-Diazaundecacyclo[28.6.2.02,6.07,35.08,12.013,34.014,19.020,33.021,26.027,32.031,36]octatriaconta-1(36),2(6),7(35),8(12),13(34),14,16,18,20(33),21,23,25,27(32),28,30,37-hexadecaene-3,5,9,11-tetrone

Short Name CID91589975

Formula C36H14N2O4

Mass 538.5 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
2331 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM