5,6-Diazaheptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2(7),3,5,8,10,12,14,16,18,20,22(28),23,25-tetradecaene (C26H14N2) - #2025

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 0.317 eV
LUMO+2 A 0 -0.397 eV
LUMO+1 A 0 -0.630 eV
LUMO ● A 0 -1.786 eV
HOMO ● A 2 -6.617 eV
HOMO-1 A 2 -7.895 eV
HOMO-2 A 2 -8.041 eV
HOMO-3 A 2 -8.534 eV
HOMO-4 A 2 -8.565 eV
HOMO-5 A 2 -8.661 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30155.95

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:52:21

Legacy ID None

System

Full Name 5,6-Diazaheptacyclo[15.9.1.118,22.02,7.09,27.010,15.026,28]octacosa-1(27),2(7),3,5,8,10,12,14,16,18,20,22(28),23,25-tetradecaene

Short Name diazadibenzoperylene

Formula C26H14N2

Mass 354.4 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
2025 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM