Dinaphtho[1,2,3-cd:1',2',3'-lm]perylene (C34H18) - #1856

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 Au 0 0.325 eV
LUMO+2 Bg 0 -0.335 eV
LUMO+1 Au 0 -0.413 eV
LUMO ● Au 0 -1.544 eV
HOMO ● Bg 2 -6.001 eV
HOMO-1 Au 2 -7.336 eV
HOMO-2 Bg 2 -7.374 eV
HOMO-3 Au 2 -8.360 eV
HOMO-4 Bg 2 -8.428 eV
HOMO-5 Bg 2 -8.630 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -35538.15

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 09:29:47

Added 2026-09-14 07:30:37

Legacy ID None

System

Full Name Dinaphtho[1,2,3-cd:1',2',3'-lm]perylene

Short Name CID135997

PubChem CID 135997

Formula C34H18

Mass 426.5 u

Point Group C2h

Orientation xy

Aliases Benzo[rst]phenanthro[10,1,2-cde]pentaphene
Dinaphtho(1,2,3-cd:1',2',3'-lm)perylene
nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{21,26}.0^{28,32}]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20(32),21,23,25,27,29,33-heptadecaene

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
1856 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM