(4E)-4-(3-oxo-5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-ylidene)-5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-3-one (C36H18N2O2) - #2133

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 Au 0 0.322 eV
LUMO+2 Bg 0 -0.345 eV
LUMO+1 Au 0 -1.209 eV
LUMO ● Bg 0 -2.129 eV
HOMO ● Au 2 -6.511 eV
HOMO-1 Bg 2 -7.148 eV
HOMO-2 Au 2 -7.207 eV
HOMO-3 Bg 2 -7.458 eV
HOMO-4 Au 2 -8.334 eV
HOMO-5 Ag 2 -8.656 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44686.74

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:13:55

Added 2026-09-15 07:54:08

Legacy ID None

System

Full Name (4E)-4-(3-oxo-5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-ylidene)-5-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-3-one

Short Name CID11237550

Formula C36H18N2O2

Mass 510.6 u

Point Group C2h

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
2133 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM