7,14,24,31,41,48-Hexaoxa-2,19,36,52,53,54-hexazatridecacyclo[35.14.1.13,18.120,35.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47]tetrapentaconta-1,3,5,8,10,12,15,17,19,21,23(32),25,27,29,33,35,37(52),38,40(49),42,44,46,50-tricosaene (C42H20N6O6) - #2117

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 A 0 0.174 eV
LUMO+2 A 0 -0.087 eV
LUMO+1 A 0 -1.697 eV
LUMO ● A 0 -1.795 eV
HOMO ● A 2 -5.919 eV
HOMO-1 A 2 -7.025 eV
HOMO-2 A 2 -7.166 eV
HOMO-3 A 2 -7.374 eV
HOMO-4 A 2 -8.292 eV
HOMO-5 A 2 -8.320 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -65083.73

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 18:47:03

Added 2026-09-15 07:39:54

Legacy ID None

System

Full Name 7,14,24,31,41,48-Hexaoxa-2,19,36,52,53,54-hexazatridecacyclo[35.14.1.13,18.120,35.04,17.06,15.08,13.021,34.023,32.025,30.038,51.040,49.042,47]tetrapentaconta-1,3,5,8,10,12,15,17,19,21,23(32),25,27,29,33,35,37(52),38,40(49),42,44,46,50-tricosaene

Short Name CID101734393

Formula C42H20N6O6

Mass 704.7 u

Point Group C1

Orientation yx

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
2117 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM