20-Methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one (C23H18N2O2) - #1905

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 1.234 eV
LUMO+2 A 0 1.017 eV
LUMO+1 A 0 0.377 eV
LUMO ● A 0 -0.249 eV
HOMO ● A 2 -6.720 eV
HOMO-1 A 2 -7.272 eV
HOMO-2 A 2 -7.952 eV
HOMO-3 A 2 -8.070 eV
HOMO-4 A 2 -8.561 eV
HOMO-5 A 2 -8.627 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31206.77

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:56:41

Legacy ID None

System

Full Name 20-Methoxy-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

Short Name CID24971429

Formula C23H18N2O2

Mass 354.4 u

Point Group C1

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

Detector

Real Space

Spectrum

Broadening
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1905 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM