8-Nitro-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene (C24H13N7O2) - #1818

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 A 0 -0.150 eV
LUMO+2 A 0 -1.001 eV
LUMO+1 A 0 -1.655 eV
LUMO ● A 0 -2.176 eV
HOMO ● A 2 -6.351 eV
HOMO-1 A 2 -8.480 eV
HOMO-2 A 2 -8.806 eV
HOMO-3 A 2 -8.906 eV
HOMO-4 A 2 -9.005 eV
HOMO-5 A 2 -9.123 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39606.41

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:11:30

Legacy ID None

System

Full Name 8-Nitro-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene

Short Name CID102464054

Formula C24H13N7O2

Mass 431.4 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
1818 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM