Dodecacyclo[20.16.0.02,7.03,20.04,17.05,14.06,11.08,38.021,26.023,36.024,33.025,30]octatriaconta-1(38),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24(33),25(30),26,28,31,34,36-nonadecaene (C38H16) - #1875

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 -0.118 eV
LUMO+2 A 0 -0.149 eV
LUMO+1 A 0 -0.465 eV
LUMO ● A 0 -1.776 eV
HOMO ● A 2 -6.348 eV
HOMO-1 A 2 -7.018 eV
HOMO-2 A 2 -7.204 eV
HOMO-3 A 2 -7.975 eV
HOMO-4 A 2 -8.361 eV
HOMO-5 A 2 -8.434 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39652.95

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:40:52

Legacy ID None

System

Full Name Dodecacyclo[20.16.0.02,7.03,20.04,17.05,14.06,11.08,38.021,26.023,36.024,33.025,30]octatriaconta-1(38),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24(33),25(30),26,28,31,34,36-nonadecaene

Short Name CID144787

Formula C38H16

Mass 472.5 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
1875 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM