Nonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24(37),25,27,29,31,33,35-nonadecaene (C38H22) - #2371

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 B1u 0 -0.038 eV
LUMO+2 B2g 0 -0.091 eV
LUMO+1 Au 0 -0.294 eV
LUMO ● B1u 0 -1.464 eV
HOMO ● B3g 2 -6.308 eV
HOMO-1 B2g 2 -7.310 eV
HOMO-2 Au 2 -7.505 eV
HOMO-3 B3g 2 -7.813 eV
HOMO-4 B1u 2 -8.095 eV
HOMO-5 Au 2 -8.157 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39750.08

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 15:30:34

Added 2026-09-15 11:38:42

Legacy ID None

System

Full Name Nonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24(37),25,27,29,31,33,35-nonadecaene

Short Name tetrabenzo(a,c,l,o)pentacene

Formula C38H22

Mass 478.6 u

Point Group D2h

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
2371 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM