30,30-Dioxo-30lambda6-thia-1,14,21-triazaoctacyclo[25.2.1.02,11.04,9.012,29.013,22.015,20.023,28]triaconta-2(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tridecaene-3,10-dione (C26H11N3O4S) - #1989

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 -0.360 eV
LUMO+2 A" 0 -1.137 eV
LUMO+1 A" 0 -1.700 eV
LUMO ● A" 0 -2.067 eV
HOMO ● A" 2 -7.896 eV
HOMO-1 A" 2 -8.349 eV
HOMO-2 A" 2 -8.637 eV
HOMO-3 A' 2 -8.770 eV
HOMO-4 A" 2 -9.031 eV
HOMO-5 A' 2 -9.191 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -50621.72

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:34:58

Legacy ID None

System

Full Name 30,30-Dioxo-30lambda6-thia-1,14,21-triazaoctacyclo[25.2.1.02,11.04,9.012,29.013,22.015,20.023,28]triaconta-2(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tridecaene-3,10-dione

Short Name CID80400

Formula C26H11N3O4S

Mass 461.5 u

Point Group Cs

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
1989 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM