19,22-Dioxadecacyclo[23.11.1.14,8.02,23.03,18.05,36.010,15.026,31.033,37.016,38]octatriaconta-1(36),2(23),3(18),4,6,8(38),10,12,14,16,24,26,28,30,33(37),34-hexadecaene-9,32-dione (C36H18O4) - #2317

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 B 0 -0.065 eV
LUMO+2 B 0 -0.563 eV
LUMO+1 A 0 -1.018 eV
LUMO ● B 0 -2.348 eV
HOMO ● A 2 -6.709 eV
HOMO-1 B 2 -8.174 eV
HOMO-2 A 2 -8.301 eV
HOMO-3 A 2 -8.483 eV
HOMO-4 B 2 -8.562 eV
HOMO-5 A 2 -8.810 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45800.12

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:39:53

Added 2026-09-15 10:46:55

Legacy ID None

System

Full Name 19,22-Dioxadecacyclo[23.11.1.14,8.02,23.03,18.05,36.010,15.026,31.033,37.016,38]octatriaconta-1(36),2(23),3(18),4,6,8(38),10,12,14,16,24,26,28,30,33(37),34-hexadecaene-9,32-dione

Short Name CID73555234

Formula C36H18O4

Mass 514.5 u

Point Group C2

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
2317 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM