6,16,24-Triiodo-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25-tetradecaene (C24H11I3N6) - #2113

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 -0.202 eV
LUMO+2 A 0 -0.451 eV
LUMO+1 A 0 -2.078 eV
LUMO ● A 0 -2.174 eV
HOMO ● A 2 -6.282 eV
HOMO-1 A 2 -8.061 eV
HOMO-2 A 2 -8.267 eV
HOMO-3 A 2 -8.478 eV
HOMO-4 A 2 -8.702 eV
HOMO-5 A 2 -8.923 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -58295.75

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 17:48:42

Added 2026-09-15 07:36:51

Legacy ID None

System

Full Name 6,16,24-Triiodo-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25-tetradecaene

Short Name CID100986557

Formula C24H11I3N6

Mass 764.1 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
2113 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM