6,15,24-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) - #2112

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 -0.192 eV
LUMO+2 A 0 -0.454 eV
LUMO+1 A 0 -2.075 eV
LUMO ● A 0 -2.177 eV
HOMO ● A 2 -6.285 eV
HOMO-1 A 2 -8.072 eV
HOMO-2 A 2 -8.288 eV
HOMO-3 A 2 -8.436 eV
HOMO-4 A 2 -8.698 eV
HOMO-5 A 2 -8.935 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -58295.76

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 17:39:16

Added 2026-09-15 07:36:12

Legacy ID None

System

Full Name 6,15,24-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 CID100986556

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
2112 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM