Dodecacyclo[26.10.2.02,7.08,37.09,14.015,36.017,34.020,33.023,32.026,31.029,38.030,35]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18,20(33),21,23(32),24,26,28,30,34,39-icosaene (C40H18) - #2362

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 0.049 eV
LUMO+2 A 0 -0.129 eV
LUMO+1 A 0 -0.671 eV
LUMO ● A 0 -1.465 eV
HOMO ● A 2 -6.129 eV
HOMO-1 A 2 -6.938 eV
HOMO-2 A 2 -7.556 eV
HOMO-3 A 2 -7.915 eV
HOMO-4 A 2 -8.125 eV
HOMO-5 A 2 -8.468 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41760.62

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:05:12

Added 2026-09-15 11:31:05

Legacy ID None

System

Full Name Dodecacyclo[26.10.2.02,7.08,37.09,14.015,36.017,34.020,33.023,32.026,31.029,38.030,35]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18,20(33),21,23(32),24,26,28,30,34,39-icosaene

Short Name dibenzo-ovalene

Formula C40H18

Mass 498.6 u

Point Group C1

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
2362 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM