Nonacyclo[17.15.1.1^{2,10}.0^{3,8}.0^{11,16}.0^{20,25}.0^{27,35}.0^{28,33}.0^{18,36}]hexatriaconta-1(34),2(36),3,5,7,9,11,13,15,17,19(35),20,22,24,26,28,30,32-octadecaene (C36H20) - #2079

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 Ag 0 -0.029 eV
LUMO+2 Au 0 -0.040 eV
LUMO+1 Au 0 -0.578 eV
LUMO ● Ag 0 -1.427 eV
HOMO ● Au 2 -6.074 eV
HOMO-1 Ag 2 -7.239 eV
HOMO-2 Au 2 -7.589 eV
HOMO-3 Ag 2 -7.729 eV
HOMO-4 Ag 2 -8.203 eV
HOMO-5 Au 2 -8.532 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37643.33

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 13:13:07

Added 2026-09-14 09:18:57

Legacy ID None

System

Full Name Nonacyclo[17.15.1.1^{2,10}.0^{3,8}.0^{11,16}.0^{20,25}.0^{27,35}.0^{28,33}.0^{18,36}]hexatriaconta-1(34),2(36),3,5,7,9,11,13,15,17,19(35),20,22,24,26,28,30,32-octadecaene

Short Name tetrabenzoperylene

PubChem CID 21083017

Formula C36H20

Mass 452.6 u

Point Group Ci

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
2079 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM