5-(Trifluoromethyl)-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 (C33H17F3N8) - #2158

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 -0.260 eV
LUMO+2 A" 0 -0.320 eV
LUMO+1 A" 0 -2.351 eV
LUMO ● A" 0 -2.404 eV
HOMO ● A" 2 -6.116 eV
HOMO-1 A" 2 -8.314 eV
HOMO-2 A" 2 -8.387 eV
HOMO-3 A" 2 -8.561 eV
HOMO-4 A" 2 -8.675 eV
HOMO-5 A" 2 -8.859 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -54556.28

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 02:57:59

Added 2026-09-15 08:18:57

Legacy ID None

System

Full Name 5-(Trifluoromethyl)-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 CID136375736

Formula C33H17F3N8

Mass 582.5 u

Point Group Cs

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
2158 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM