2,17-Diphenylheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene (C42H26) - #2135

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

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1 0 0.279 eV
LUMO+2 B3 0 0.049 eV
LUMO+1 A 0 -0.522 eV
LUMO ● B1 0 -0.682 eV
HOMO ● B3 2 -6.899 eV
HOMO-1 B2 2 -6.939 eV
HOMO-2 A 2 -7.578 eV
HOMO-3 B2 2 -7.694 eV
HOMO-4 B1 2 -7.834 eV
HOMO-5 A 2 -8.393 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -43961.46

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 20:54:43

Added 2026-09-15 07:55:43

Legacy ID None

System

Full Name 2,17-Diphenylheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene

Short Name CID11432551

Formula C42H26

Mass 530.7 u

Point Group D2

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
2135 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM