7,18-Dipyridin-4-yl-7,18-diazaheptacyclo[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 (C34H16N4O4) - #2293

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 Bu 0 -0.699 eV
LUMO+2 Bu 0 -1.007 eV
LUMO+1 Au 0 -1.136 eV
LUMO ● Ag 0 -2.938 eV
HOMO ● Au 2 -7.612 eV
HOMO-1 Ag 2 -8.994 eV
HOMO-2 Au 2 -9.002 eV
HOMO-3 Ag 2 -9.021 eV
HOMO-4 Au 2 -9.021 eV
HOMO-5 Bg 2 -9.308 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -49654.94

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:34:39

Added 2026-09-15 10:23:29

Legacy ID None

System

Full Name 7,18-Dipyridin-4-yl-7,18-diazaheptacyclo[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 CID56845802

Formula C34H16N4O4

Mass 544.5 u

Point Group C2h

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
2293 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM