24-Iodo-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22(27),23,25-tetradecaene (C24H13IN6) - #2278

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 0.132 eV
LUMO+2 A 0 -0.142 eV
LUMO+1 A 0 -1.862 eV
LUMO ● A 0 -1.893 eV
HOMO ● A 2 -6.059 eV
HOMO-1 A 2 -7.929 eV
HOMO-2 A 2 -8.432 eV
HOMO-3 A 2 -8.758 eV
HOMO-4 A 2 -8.801 eV
HOMO-5 A 2 -8.840 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -42125.88

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:14:43

Added 2026-09-15 10:11:34

Legacy ID None

System

Full Name 24-Iodo-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4,6,8,10,12,14,16,18,20,22(27),23,25-tetradecaene

Short Name CID177595897

Formula C24H13IN6

Mass 512.3 u

Point Group C1

Orientation yx

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
2278 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM