Dibenzo[a,f]fluoranthene (C24H14) - excitons of #1691

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 A1 0.251 2.805 eV
▸ S2 B2 0.003 3.046 eV
▸ S3 B2 0.073 3.703 eV
▸ S4 A1 0.001 4.453 eV
▸ S5 B2 0.076 4.459 eV
▸ S6 B2 0.072 4.599 eV
▸ S7 A1 0.005 4.804 eV
▸ S8 A1 0.153 5.050 eV
▸ S9 B2 0.800 5.115 eV
▸ S10 B2 1.796 5.154 eV
▸ S11 A1 0.516 5.418 eV
▸ S12 A1 0.016 5.464 eV
▸ S13 A2 0.000 5.733 eV
▸ S14 A1 0.034 5.779 eV
▸ S15 B1 0.000 5.939 eV
▸ S16 B2 0.505 5.942 eV
▸ S17 A1 0.000 6.109 eV
▸ S18 A1 0.051 6.138 eV
▸ S19 B2 0.002 6.259 eV
▸ S20 A1 0.213 6.283 eV
▸ S21 B2 0.039 6.320 eV
▸ S22 B1 0.000 6.343 eV
▸ S23 A1 0.000 6.469 eV
▸ S24 A2 0.000 6.545 eV
▸ S25 B2 0.263 6.595 eV
▸ S26 A2 0.000 6.627 eV
▸ S27 A2 0.000 6.650 eV
▸ S28 B1 0.001 6.659 eV
▸ S29 A1 0.015 6.711 eV
▸ S30 B2 0.504 6.718 eV
▸ S31 A1 0.316 6.806 eV
▸ S32 B2 0.056 6.858 eV
▸ S33 B1 0.002 6.961 eV
▸ S34 B2 0.096 7.084 eV
▸ S35 A1 0.061 7.097 eV
▸ S36 A2 0.000 7.114 eV
▸ S37 A1 0.018 7.166 eV
▸ S38 B1 0.001 7.182 eV
▸ S39 B2 0.169 7.196 eV
▸ S40 A2 0.000 7.213 eV
▸ S41 B2 0.023 7.248 eV
▸ S42 A2 0.000 7.248 eV
▸ S43 B1 0.003 7.296 eV
▸ S44 A1 0.070 7.376 eV
▸ S45 A2 0.000 7.488 eV
▸ S46 B2 0.021 7.548 eV
▸ S47 B1 0.003 7.556 eV
▸ S48 B2 0.094 7.596 eV
▸ S49 A2 0.000 7.651 eV
▸ S50 B1 0.007 7.665 eV
▸ S51 A1 1.086 7.745 eV
▸ S52 B2 0.000 7.757 eV
▸ S53 A1 0.095 7.775 eV
▸ S54 B1 0.000 7.810 eV
▸ S55 B2 0.032 7.826 eV
▸ S56 B1 0.000 7.829 eV
▸ S57 A2 0.000 7.863 eV
▸ S58 A2 0.000 7.883 eV
▸ S59 B1 0.004 7.885 eV
▸ S60 B1 0.002 7.911 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25102.79

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 19:37:23

Added 2026-09-10 21:26:01

Legacy ID None

System

Full Name Dibenzo[a,f]fluoranthene

Short Name indeno[1,2,3-fg]naphthacene

PubChem CID 164559

Formula C24H14

Mass 302.4 u

Point Group C2v

Orientation yz

Aliases hexacyclo[14.7.1.0^{2,7}.0^{8,24}.0^{9,14}.0^{18,23}]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
indeno[1,2,3-fg]tetracene

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
1691 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM