8,14,23-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) - #2114

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A 0 -0.068 eV
LUMO+2 A 0 -0.365 eV
LUMO+1 A 0 -1.993 eV
LUMO ● A 0 -2.049 eV
HOMO ● A 2 -6.178 eV
HOMO-1 A 2 -8.120 eV
HOMO-2 A 2 -8.189 eV
HOMO-3 A 2 -8.377 eV
HOMO-4 A 2 -8.422 eV
HOMO-5 A 2 -8.547 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -58295.73

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 17:58:18

Added 2026-09-15 07:37:30

Legacy ID None

System

Full Name 8,14,23-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 CID101027952

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
2114 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM