(2E)-1-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-3-oxoindol-2-ylidene]indol-3-one (C28H16F2N2O2) - #1830

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 Au 0 0.464 eV
LUMO+2 Ag 0 0.453 eV
LUMO+1 Au 0 -0.316 eV
LUMO ● Ag 0 -1.901 eV
HOMO ● Au 2 -7.002 eV
HOMO-1 Ag 2 -7.937 eV
HOMO-2 Ag 2 -8.137 eV
HOMO-3 Au 2 -8.344 eV
HOMO-4 Ag 2 -8.891 eV
HOMO-5 Au 2 -8.903 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41791.09

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:17:17

Legacy ID None

System

Full Name (2E)-1-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-3-oxoindol-2-ylidene]indol-3-one

Short Name CID12067382

Formula C28H16F2N2O2

Mass 450.4 u

Point Group Ci

Orientation xy

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

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k-Path

Detector

Real Space

Spectrum

Broadening
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Intensity Scale
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Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1830 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM