5,20-Dimethyl-15,30-diazaoctacyclo[14.14.2.02,7.08,32.09,14.017,22.023,31.024,29]dotriaconta-1(30),2(7),3,5,8(32),9,11,13,15,17(22),18,20,23(31),24,26,28-hexadecaene (C32H20N2) - #1896

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 B 0 0.421 eV
LUMO+2 A 0 -0.315 eV
LUMO+1 B 0 -0.555 eV
LUMO ● A 0 -1.512 eV
HOMO ● B 2 -7.040 eV
HOMO-1 B 2 -7.396 eV
HOMO-2 A 2 -7.685 eV
HOMO-3 A 2 -8.254 eV
HOMO-4 A 2 -8.618 eV
HOMO-5 B 2 -8.657 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -36476.69

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:51:44

Legacy ID None

System

Full Name 5,20-Dimethyl-15,30-diazaoctacyclo[14.14.2.02,7.08,32.09,14.017,22.023,31.024,29]dotriaconta-1(30),2(7),3,5,8(32),9,11,13,15,17(22),18,20,23(31),24,26,28-hexadecaene

Short Name CID192549

Formula C32H20N2

Mass 432.5 u

Point Group C2

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
1896 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM