6,18-Diphenyl-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene (C34H20S2) - #2102

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 A 0 0.513 eV
LUMO+2 B 0 -0.061 eV
LUMO+1 A 0 -0.399 eV
LUMO ● B 0 -1.035 eV
HOMO ● A 2 -6.597 eV
HOMO-1 B 2 -7.224 eV
HOMO-2 A 2 -7.433 eV
HOMO-3 A 2 -8.230 eV
HOMO-4 B 2 -8.251 eV
HOMO-5 A 2 -8.619 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -57241.82

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 16:58:00

Added 2026-09-15 07:28:23

Legacy ID None

System

Full Name 6,18-Diphenyl-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene

Short Name 3,10-DPhDNTT

Formula C34H20S2

Mass 492.7 u

Point Group C2

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
2102 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM