Nonacyclo[18.10.2.22,5.03,12.04,9.013,31.014,19.024,32.025,30]tetratriaconta-1,3(12),4,6,8,10,13(31),14,16,18,20,22,24(32),25,27,29,33-heptadecaene (C34H18) - #2075

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS

LUMO+3 A' 0 0.496 eV
LUMO+2 A" 0 -0.256 eV
LUMO+1 A' 0 -0.459 eV
LUMO ● A" 0 -1.125 eV
HOMO ● A" 2 -6.414 eV
HOMO-1 A' 2 -7.162 eV
HOMO-2 A" 2 -7.556 eV
HOMO-3 A' 2 -8.272 eV
HOMO-4 A' 2 -8.471 eV
HOMO-5 A" 2 -8.486 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35537.85

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 09:41:38

Added 2026-09-14 09:16:38

Legacy ID None

System

Full Name Nonacyclo[18.10.2.22,5.03,12.04,9.013,31.014,19.024,32.025,30]tetratriaconta-1,3(12),4,6,8,10,13(31),14,16,18,20,22,24(32),25,27,29,33-heptadecaene

Short Name tetrabenzo[a,cd,f,lm]perylene

Formula C34H18

Mass 426.5 u

Point Group Cs

Orientation yz

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
2075 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM