6,25-Dibromotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene (C42H16Br2) - #2311

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 -0.091 eV
LUMO+2 B3g 0 -1.029 eV
LUMO+1 B1u 0 -1.135 eV
LUMO ● Au 0 -1.170 eV
HOMO ● B2g 2 -6.831 eV
HOMO-1 B3g 2 -6.918 eV
HOMO-2 Au 2 -7.443 eV
HOMO-3 B2g 2 -8.334 eV
HOMO-4 B1u 2 -8.442 eV
HOMO-5 B2g 2 -8.579 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -183901.93

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 12:30:12

Added 2026-09-15 10:41:08

Legacy ID None

System

Full Name 6,25-Dibromotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(29),17,19,21,23,25,27,30,32,34,36,38,40-henicosaene

Short Name CID60195320

Formula C42H16Br2

Mass 680.4 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
2311 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM