Nonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36-nonadecaene (C38H22) - #2367

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 B2 0 -0.017 eV
LUMO+2 A2 0 -0.079 eV
LUMO+1 A2 0 -1.493 eV
LUMO ● B2 0 -1.594 eV
HOMO ● A2 2 -6.178 eV
HOMO-1 B2 2 -6.185 eV
HOMO-2 B2 2 -7.481 eV
HOMO-3 A2 2 -7.636 eV
HOMO-4 A2 2 -8.175 eV
HOMO-5 B2 2 -8.362 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39749.54

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 15:40:58

Added 2026-09-15 11:35:17

Legacy ID None

System

Full Name Nonacyclo[20.16.0.02,19.04,17.06,15.08,13.024,37.026,35.028,33]octatriaconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36-nonadecaene

Short Name nonaphene

Formula C38H22

Mass 478.6 u

Point Group C2v

Orientation xz

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
2367 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM