7,12-Diphenylbenzo[k]fluoranthene (C32H20) - excitons of #1806

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.301 3.820 eV
▸ S2 B2 0.008 4.056 eV
▸ S3 B2 0.087 4.477 eV
▸ S4 B2 0.001 4.565 eV
▸ S5 A1 0.613 4.660 eV
▸ S6 A1 0.512 5.331 eV
▸ S7 B1 0.000 5.404 eV
▸ S8 B2 0.000 5.413 eV
▸ S9 A2 0.000 5.458 eV
▸ S10 A1 0.371 5.513 eV
▸ S11 B1 0.000 5.533 eV
▸ S12 A2 0.000 5.537 eV
▸ S13 B2 0.106 5.560 eV
▸ S14 B1 0.000 5.574 eV
▸ S15 A2 0.000 5.575 eV
▸ S16 A1 0.116 5.642 eV
▸ S17 B2 0.281 5.862 eV
▸ S18 A1 0.071 5.950 eV
▸ S19 A1 0.067 5.968 eV
▸ S20 B2 0.028 5.984 eV
▸ S21 A2 0.000 6.062 eV
▸ S22 B1 0.003 6.088 eV
▸ S23 A1 0.119 6.130 eV
▸ S24 A1 0.584 6.233 eV
▸ S25 B2 0.320 6.239 eV
▸ S26 B2 0.036 6.313 eV
▸ S27 A1 0.061 6.332 eV
▸ S28 B2 0.350 6.351 eV
▸ S29 A2 0.000 6.358 eV
▸ S30 B1 0.001 6.408 eV
▸ S31 B2 0.100 6.494 eV
▸ S32 A1 0.001 6.518 eV
▸ S33 A2 0.000 6.580 eV
▸ S34 B2 0.318 6.580 eV
▸ S35 A1 0.094 6.581 eV
▸ S36 A1 0.112 6.621 eV
▸ S37 B1 0.001 6.639 eV
▸ S38 B2 0.245 6.687 eV
▸ S39 B2 0.025 6.765 eV
▸ S40 A2 0.000 6.800 eV
▸ S41 B1 0.019 6.853 eV
▸ S42 B2 0.404 6.891 eV
▸ S43 A1 0.047 6.946 eV
▸ S44 B1 0.011 6.977 eV
▸ S45 B2 0.016 7.001 eV
▸ S46 A1 0.023 7.020 eV
▸ S47 A2 0.000 7.025 eV
▸ S48 A1 0.006 7.051 eV
▸ S49 A2 0.000 7.128 eV
▸ S50 B2 0.623 7.137 eV
▸ S51 A2 0.000 7.139 eV
▸ S52 B2 0.022 7.200 eV
▸ S53 A2 0.000 7.260 eV
▸ S54 A2 0.000 7.274 eV
▸ S55 B1 0.003 7.274 eV
▸ S56 B1 0.032 7.312 eV
▸ S57 A1 0.006 7.356 eV
▸ S58 A2 0.000 7.386 eV
▸ S59 A1 0.022 7.397 eV
▸ S60 B1 0.231 7.430 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33495.59

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:05:09

Legacy ID None

System

Full Name 7,12-Diphenylbenzo[k]fluoranthene

Short Name 7,12-diphenylbenzo[k]fluoranthene

Formula C32H20

Mass 404.5 u

Point Group C2v

Orientation yz

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
1806 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM