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

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Au 0.264 2.849 eV
▸ S2 Ag 0.000 3.051 eV
▸ S3 Ag 0.000 3.514 eV
▸ S4 Au 0.019 3.607 eV
▸ S5 Ag 0.000 4.326 eV
▸ S6 Au 0.230 4.368 eV
▸ S7 Ag 0.000 4.582 eV
▸ S8 Au 0.253 4.775 eV
▸ S9 Au 0.300 4.896 eV
▸ S10 Ag 0.000 4.965 eV
▸ S11 Au 0.070 4.975 eV
▸ S12 Ag 0.000 4.996 eV
▸ S13 Ag 0.000 5.126 eV
▸ S14 Au 0.168 5.148 eV
▸ S15 Ag 0.000 5.309 eV
▸ S16 Au 0.285 5.345 eV
▸ S17 Au 0.175 5.410 eV
▸ S18 Au 0.101 5.570 eV
▸ S19 Ag 0.000 5.639 eV
▸ S20 Au 0.026 5.641 eV
▸ S21 Au 0.054 5.652 eV
▸ S22 Ag 0.000 5.753 eV
▸ S23 Ag 0.000 5.853 eV
▸ S24 Au 0.096 6.051 eV
▸ S25 Ag 0.000 6.064 eV
▸ S26 Au 0.040 6.264 eV
▸ S27 Au 0.012 6.361 eV
▸ S28 Ag 0.000 6.362 eV
▸ S29 Ag 0.000 6.421 eV
▸ S30 Au 0.010 6.441 eV
▸ S31 Ag 0.000 6.451 eV
▸ S32 Au 0.074 6.496 eV
▸ S33 Ag 0.000 6.549 eV
▸ S34 Au 0.038 6.623 eV
▸ S35 Ag 0.000 6.651 eV
▸ S36 Au 0.143 6.715 eV
▸ S37 Ag 0.000 6.736 eV
▸ S38 Au 0.095 6.772 eV
▸ S39 Ag 0.000 6.775 eV
▸ S40 Au 0.014 6.812 eV
▸ S41 Ag 0.000 6.826 eV
▸ S42 Au 0.012 6.832 eV
▸ S43 Ag 0.000 6.929 eV
▸ S44 Au 0.290 6.957 eV
▸ S45 Ag 0.000 6.963 eV
▸ S46 Au 0.113 6.972 eV
▸ S47 Ag 0.000 7.006 eV
▸ S48 Ag 0.000 7.023 eV
▸ S49 Au 0.075 7.029 eV
▸ S50 Ag 0.000 7.049 eV
▸ S51 Au 0.753 7.079 eV
▸ S52 Ag 0.000 7.091 eV
▸ S53 Au 0.715 7.144 eV
▸ S54 Ag 0.000 7.194 eV
▸ S55 Ag 0.000 7.261 eV
▸ S56 Au 0.012 7.265 eV
▸ S57 Au 0.026 7.282 eV
▸ S58 Ag 0.000 7.335 eV
▸ S59 Ag 0.000 7.348 eV
▸ S60 Ag 0.000 7.371 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

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

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

ABSORPTION SPECTRUM