Dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene (C36H18) - #1855

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

—
—

ORBITALS Orbitals Excitons

LUMO+3 B1 0 0.050 eV
LUMO+2 A2 0 -0.309 eV
LUMO+1 B1 0 -0.694 eV
LUMO ● A2 0 -0.810 eV
HOMO ● A2 2 -6.789 eV
HOMO-1 B1 2 -6.879 eV
HOMO-2 A2 2 -7.565 eV
HOMO-3 B1 2 -8.173 eV
HOMO-4 B1 2 -8.343 eV
HOMO-5 A2 2 -8.421 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37612.61

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 12:14:15

Added 2026-09-14 07:29:59

Legacy ID None

System

Full Name Dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]pentaphene

Short Name CID135992

PubChem CID 135992

Formula C36H18

Mass 450.5 u

Point Group C2v

Orientation yz

Aliases decacyclo[22.10.2.0^{2,15}.0^{3,8}.0^{4,33}.0^{9,14}.0^{17,35}.0^{18,23}.0^{28,36}.0^{29,34}]hexatriaconta-1,3(8),4,6,9,11,13,15,17(35),18,20,22,24(36),25,27,29,31,33-octadecaene
Dibenzo[fg,ij]phenanthro(9,10,1,2,3-pqrst)pentaphene
dibenzo[fg,ij]phenanthro[9,10,1,2,3-pqrst]-pentaphene

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
1855 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM