7-Oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (C24H9NO5) - #1828

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 B2 0 -0.783 eV
LUMO+2 B2 0 -1.124 eV
LUMO+1 A2 0 -1.183 eV
LUMO ● A2 0 -3.009 eV
HOMO ● A2 2 -7.703 eV
HOMO-1 B2 2 -9.398 eV
HOMO-2 B2 2 -9.570 eV
HOMO-3 A2 2 -9.635 eV
HOMO-4 B1 2 -9.661 eV
HOMO-5 B2 2 -9.784 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -36750.70

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:16:25

Legacy ID None

System

Full Name 7-Oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

Short Name CID118580

Formula C24H9NO5

Mass 391.3 u

Point Group C2v

Orientation zx

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
1828 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM