Tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4(42),5,7,9(34),10,12,14(31),15,17(30),18,20,22(27),23,25(41),26(39),28,32,35,37-henicosaene (C42H16) - #2358

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 B1u 0 0.014 eV
LUMO+2 Au 0 -0.358 eV
LUMO+1 B3g 0 -0.878 eV
LUMO ● B2g 0 -1.603 eV
HOMO ● B1u 2 -6.008 eV
HOMO-1 Au 2 -6.749 eV
HOMO-2 B3g 2 -7.360 eV
HOMO-3 B2g 2 -7.853 eV
HOMO-4 B3g 2 -8.177 eV
HOMO-5 B2g 2 -8.372 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43803.25

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 19:31:35

Added 2026-09-15 11:27:12

Legacy ID None

System

Full Name Tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4(42),5,7,9(34),10,12,14(31),15,17(30),18,20,22(27),23,25(41),26(39),28,32,35,37-henicosaene

Short Name circumpyrene

Formula C42H16

Mass 520.6 u

Point Group D2h

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
2358 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM