Tridecacyclo[22.14.2.03,36.05,34.08,33.011,32.014,31.016,29.018,27.021,26.025,38.028,37.030,35]tetraconta-1,3(36),4,6,8(33),9,11(32),12,14,16(29),17,19,21(26),22,24,27,30,34,37,39-icosaene (C40H16) - #2357

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 Au 0 0.004 eV
LUMO+2 B1u 0 -0.436 eV
LUMO+1 B3g 0 -0.573 eV
LUMO ● B2g 0 -1.828 eV
HOMO ● Au 2 -5.821 eV
HOMO-1 B1u 2 -7.045 eV
HOMO-2 B3g 2 -7.199 eV
HOMO-3 B2g 2 -7.874 eV
HOMO-4 Au 2 -8.388 eV
HOMO-5 B3g 2 -8.422 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41728.94

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 17:15:27

Added 2026-09-15 11:26:22

Legacy ID None

System

Full Name Tridecacyclo[22.14.2.03,36.05,34.08,33.011,32.014,31.016,29.018,27.021,26.025,38.028,37.030,35]tetraconta-1,3(36),4,6,8(33),9,11(32),12,14,16(29),17,19,21(26),22,24,27,30,34,37,39-icosaene

Short Name circumanthracene

Formula C40H16

Mass 496.6 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
2357 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM