5,7-Dimethyl-6-thiapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene (C20H14S) - #1483

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 1.706 eV
LUMO+2 B2 0 0.732 eV
LUMO+1 B2 0 -0.569 eV
LUMO ● A2 0 -0.656 eV
HOMO ● A2 2 -6.337 eV
HOMO-1 B2 2 -7.532 eV
HOMO-2 A2 2 -7.767 eV
HOMO-3 B2 2 -8.251 eV
HOMO-4 A2 2 -9.402 eV
HOMO-5 B2 2 -9.493 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31791.63

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:34:18

Legacy ID None

System

Full Name 5,7-Dimethyl-6-thiapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene

Short Name CID13568975

Formula C20H14S

Mass 286.4 u

Point Group C2v

Orientation zx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Energy Unit

Atoms

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Orbital

Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1483 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM