Nonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,6,8,10,12,14,16,18,20(32),21,23,25,27,29,33-heptadecaene (C34H18) - #2076

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 Au 0 0.242 eV
LUMO+2 Ag 0 -0.100 eV
LUMO+1 Au 0 -0.500 eV
LUMO ● Au 0 -1.151 eV
HOMO ● Ag 2 -6.410 eV
HOMO-1 Ag 2 -7.149 eV
HOMO-2 Au 2 -7.564 eV
HOMO-3 Ag 2 -8.345 eV
HOMO-4 Ag 2 -8.398 eV
HOMO-5 Au 2 -8.408 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35537.72

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 09:53:28

Added 2026-09-14 09:17:12

Legacy ID None

System

Full Name Nonacyclo[18.10.2.22,5.03,16.04,9.010,15.017,31.024,32.025,30]tetratriaconta-1(31),2,4,6,8,10,12,14,16,18,20(32),21,23,25,27,29,33-heptadecaene

Short Name tetrabenzo(a,cd,j,lm)perylene

Formula C34H18

Mass 426.5 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
2076 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM