7,10-Dimethylfluoranthene (C18H14) - excitons of #1408

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B1 0.003 3.838 eV
▸ S2 A1 0.278 4.080 eV
▸ S3 B1 0.031 4.583 eV
▸ S4 A1 0.107 5.038 eV
▸ S5 A1 0.263 5.524 eV
▸ S6 B1 0.000 5.631 eV
▸ S7 A1 0.328 5.856 eV
▸ S8 B1 0.607 6.061 eV
▸ S9 B2 0.000 6.432 eV
▸ S10 A2 0.000 6.508 eV
▸ S11 A1 0.863 6.569 eV
▸ S12 B1 0.134 6.624 eV
▸ S13 A1 0.013 6.701 eV
▸ S14 B1 0.008 6.756 eV
▸ S15 A1 0.234 6.801 eV
▸ S16 B1 0.034 6.883 eV
▸ S17 A2 0.000 7.045 eV
▸ S18 B2 0.003 7.136 eV
▸ S19 A2 0.000 7.146 eV
▸ S20 B2 0.002 7.212 eV
▸ S21 B1 1.074 7.293 eV
▸ S22 B1 0.172 7.355 eV
▸ S23 A2 0.000 7.366 eV
▸ S24 B2 0.001 7.511 eV
▸ S25 A1 0.012 7.546 eV
▸ S26 A2 0.000 7.570 eV
▸ S27 B2 0.018 7.625 eV
▸ S28 A1 0.325 7.695 eV
▸ S29 A2 0.000 7.703 eV
▸ S30 B2 0.000 7.716 eV
▸ S31 A2 0.000 7.769 eV
▸ S32 B1 0.527 7.772 eV
▸ S33 B2 0.000 7.831 eV
▸ S34 A1 0.058 7.926 eV
▸ S35 B2 0.001 7.980 eV
▸ S36 B2 0.007 7.996 eV
▸ S37 A2 0.000 8.009 eV
▸ S38 A2 0.000 8.100 eV
▸ S39 B1 0.021 8.123 eV
▸ S40 A1 0.060 8.128 eV
▸ S41 A2 0.000 8.181 eV
▸ S42 B2 0.000 8.193 eV
▸ S43 A2 0.000 8.208 eV
▸ S44 B2 0.000 8.229 eV
▸ S45 A2 0.000 8.335 eV
▸ S46 B2 0.007 8.402 eV
▸ S47 A1 0.000 8.440 eV
▸ S48 A2 0.000 8.498 eV
▸ S49 B2 0.004 8.554 eV
▸ S50 B1 0.178 8.560 eV
▸ S51 A1 0.000 8.583 eV
▸ S52 B2 0.000 8.630 eV
▸ S53 B2 0.005 8.633 eV
▸ S54 A2 0.000 8.645 eV
▸ S55 B1 0.252 8.664 eV
▸ S56 A2 0.000 8.709 eV
▸ S57 B2 0.000 8.749 eV
▸ S58 A2 0.000 8.755 eV
▸ S59 A1 0.038 8.778 eV
▸ S60 A2 0.000 8.797 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18881.85

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 10:23:09

Added 2026-09-10 20:16:58

Legacy ID None

System

Full Name 7,10-Dimethylfluoranthene

Short Name 7,10-dimethylfluoranthene

PubChem CID 146714

Formula C18H14

Mass 230.3 u

Point Group C2v

Orientation zx

Aliases Fluoranthene, 7,10-dimethyl-

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
1408 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM