Octacyclo[15.13.1.122,26.02,15.05,14.06,11.021,31.030,32]dotriaconta-1(31),2(15),3,5(14),6(11),9,12,16,18,20,22,24,26(32),27,29-pentadecaene-7,8-dione (C32H16O2) - #2067

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A 0 -0.068 eV
LUMO+2 A 0 -0.408 eV
LUMO+1 A 0 -1.649 eV
LUMO ● A 0 -2.229 eV
HOMO ● A 2 -6.447 eV
HOMO-1 A 2 -7.861 eV
HOMO-2 A 2 -8.049 eV
HOMO-3 A 2 -8.448 eV
HOMO-4 A 2 -8.491 eV
HOMO-5 A 2 -8.706 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37524.88

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 09:12:15

Legacy ID None

System

Full Name Octacyclo[15.13.1.122,26.02,15.05,14.06,11.021,31.030,32]dotriaconta-1(31),2(15),3,5(14),6(11),9,12,16,18,20,22,24,26(32),27,29-pentadecaene-7,8-dione

Short Name phenanthroperylenequinone

Formula C32H16O2

Mass 432.5 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
2067 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM