Naphth[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene (C38H16) - #2015

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 0.285 eV
LUMO+2 B1u 0 -0.133 eV
LUMO+1 B3g 0 -0.949 eV
LUMO ● B2g 0 -1.060 eV
HOMO ● B1u 2 -6.471 eV
HOMO-1 Au 2 -6.638 eV
HOMO-2 B2g 2 -7.660 eV
HOMO-3 B3g 2 -7.997 eV
HOMO-4 B2g 2 -8.268 eV
HOMO-5 Au 2 -8.451 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39655.14

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 15:12:48

Added 2026-09-14 08:47:55

Legacy ID None

System

Full Name Naphth[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene

Short Name circumbiphenyl

PubChem CID 142517

Formula C38H16

Mass 472.5 u

Point Group D2h

Orientation xy

Aliases CIRCOBIPHENYL
dodecacyclo[20.16.0.0^{2,35}.0^{3,8}.0^{4,21}.0^{5,18}.0^{6,15}.0^{7,12}.0^{9,34}.0^{25,38}.0^{28,37}.0^{31,36}]octatriaconta-1(22),2(35),3(8),4(21),5(18),6(15),7(12),9(34),10,13,16,19,23,25(38),26,28(37),29,31(36),32-nonadecaene
Naphtho[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene
naphtho[7',8',1',2':5,10,4]anthra[1,9,8-abcd]coronene

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
2015 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM