5-(4-Chloro-5-fluoropyrimidin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (C36H18ClFN10) - #2152

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 -0.547 eV
LUMO+2 A 0 -0.591 eV
LUMO+1 A 0 -2.299 eV
LUMO ● A 0 -2.334 eV
HOMO ● A 2 -6.008 eV
HOMO-1 A 2 -8.269 eV
HOMO-2 A 2 -8.337 eV
HOMO-3 A 2 -8.504 eV
HOMO-4 A 2 -8.630 eV
HOMO-5 A 2 -8.670 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -67750.48

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 11:16:57

Added 2026-09-15 08:13:19

Legacy ID None

System

Full Name 5-(4-Chloro-5-fluoropyrimidin-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

Short Name CID135710994

Formula C36H18ClFN10

Mass 645.1 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
2152 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM