11-Methylidene-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,14,16,18-heptaene-3,20-dione (C19H12N2O2) - #1547

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 0.668 eV
LUMO+2 A 0 0.321 eV
LUMO+1 A 0 -0.290 eV
LUMO ● A 0 -1.754 eV
HOMO ● A 2 -6.880 eV
HOMO-1 A 2 -7.883 eV
HOMO-2 A 2 -8.445 eV
HOMO-3 A 2 -8.964 eV
HOMO-4 A 2 -8.998 eV
HOMO-5 A 2 -9.186 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -26959.40

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:51:55

Legacy ID None

System

Full Name 11-Methylidene-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,14,16,18-heptaene-3,20-dione

Short Name CID71818776

Formula C19H12N2O2

Mass 300.3 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
1547 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM