7,18-Dipyridin-2-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) - #2326

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 -0.440 eV
LUMO+2 Bu 0 -0.709 eV
LUMO+1 Au 0 -0.854 eV
LUMO ● Bg 0 -2.662 eV
HOMO ● Au 2 -7.342 eV
HOMO-1 Au 2 -8.973 eV
HOMO-2 Bg 2 -8.973 eV
HOMO-3 Ag 2 -9.054 eV
HOMO-4 Bu 2 -9.202 eV
HOMO-5 Ag 2 -9.228 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -49655.20

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 22:30:45

Added 2026-09-15 10:55:36

Legacy ID None

System

Full Name 7,18-Dipyridin-2-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 CID89296379

Formula C34H16N4O4

Mass 544.5 u

Point Group C2h

Orientation yz

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
2326 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM