Tridecacyclo[26.10.2.02,11.03,8.04,40.05,26.06,23.07,20.09,18.010,15.012,37.031,39.033,38]tetraconta-1(38),2,4,6(23),7,9(18),10(15),11,13,16,19,21,24,26,28(40),29,31(39),32,34,36-icosaene (C40H16) - #2181

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 A" 0 0.145 eV
LUMO+2 A" 0 -0.319 eV
LUMO+1 A" 0 -0.660 eV
LUMO ● A" 0 -1.659 eV
HOMO ● A" 2 -5.945 eV
HOMO-1 A" 2 -6.963 eV
HOMO-2 A" 2 -7.366 eV
HOMO-3 A" 2 -7.880 eV
HOMO-4 A" 2 -8.182 eV
HOMO-5 A" 2 -8.513 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41729.00

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 17:24:15

Added 2026-09-15 08:40:11

Legacy ID None

System

Full Name Tridecacyclo[26.10.2.02,11.03,8.04,40.05,26.06,23.07,20.09,18.010,15.012,37.031,39.033,38]tetraconta-1(38),2,4,6(23),7,9(18),10(15),11,13,16,19,21,24,26,28(40),29,31(39),32,34,36-icosaene

Short Name anthra[2,1,9,8-hijkl]ovalene

Formula C40H16

Mass 496.6 u

Point Group Cs

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
2181 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM