3,13-Diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17,19,21,23-decaene-12,14-dione (C22H12N2O2) - #1597

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 0.950 eV
LUMO+2 A 0 0.056 eV
LUMO+1 A 0 -0.645 eV
LUMO ● A 0 -1.390 eV
HOMO ● A 2 -7.261 eV
HOMO-1 A 2 -7.484 eV
HOMO-2 A 2 -8.023 eV
HOMO-3 A 2 -8.814 eV
HOMO-4 A 2 -9.091 eV
HOMO-5 A 2 -9.220 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30072.59

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:02:36

Legacy ID None

System

Full Name 3,13-Diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17,19,21,23-decaene-12,14-dione

Short Name CID9797847

Formula C22H12N2O2

Mass 336.4 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
1597 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM