2,11,20,28,29,30-Hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene (C24H14N6) - #2070

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 0.249 eV
LUMO+2 A 0 -0.015 eV
LUMO+1 A 0 -1.693 eV
LUMO ● A 0 -1.798 eV
HOMO ● A 2 -5.938 eV
HOMO-1 A 2 -8.102 eV
HOMO-2 A 2 -8.513 eV
HOMO-3 A 2 -8.652 eV
HOMO-4 A 2 -8.690 eV
HOMO-5 A 2 -8.858 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -34040.82

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 09:13:58

Legacy ID None

System

Full Name 2,11,20,28,29,30-Hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene

Short Name subphthalocyanine

Formula C24H14N6

Mass 386.4 u

Point Group C1

Orientation yx

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
2070 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM