8,9-Dimethylfluoranthene (C18H14) - excitons of #1429

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B1 0.008 3.778 eV
▸ S2 A1 0.247 4.132 eV
▸ S3 B1 0.033 4.560 eV
▸ S4 A1 0.427 5.001 eV
▸ S5 A1 0.146 5.522 eV
▸ S6 B1 0.058 5.542 eV
▸ S7 A1 0.476 5.952 eV
▸ S8 B1 0.612 6.147 eV
▸ S9 A1 0.604 6.491 eV
▸ S10 B2 0.000 6.522 eV
▸ S11 A2 0.000 6.546 eV
▸ S12 B1 0.002 6.566 eV
▸ S13 B1 0.001 6.645 eV
▸ S14 A1 0.004 6.731 eV
▸ S15 A1 0.555 6.818 eV
▸ S16 B2 0.004 6.918 eV
▸ S17 A2 0.000 7.133 eV
▸ S18 A2 0.000 7.152 eV
▸ S19 B1 0.846 7.206 eV
▸ S20 B2 0.001 7.258 eV
▸ S21 A2 0.000 7.296 eV
▸ S22 B1 0.193 7.311 eV
▸ S23 B2 0.002 7.335 eV
▸ S24 A2 0.000 7.508 eV
▸ S25 B1 0.118 7.508 eV
▸ S26 A1 0.000 7.563 eV
▸ S27 B2 0.000 7.633 eV
▸ S28 B2 0.000 7.679 eV
▸ S29 B2 0.007 7.711 eV
▸ S30 A1 0.528 7.712 eV
▸ S31 A2 0.000 7.732 eV
▸ S32 A2 0.000 7.758 eV
▸ S33 A1 0.004 7.843 eV
▸ S34 B1 0.449 7.845 eV
▸ S35 B2 0.001 7.958 eV
▸ S36 A1 0.034 8.049 eV
▸ S37 B2 0.006 8.077 eV
▸ S38 A2 0.000 8.085 eV
▸ S39 A2 0.000 8.149 eV
▸ S40 B2 0.000 8.177 eV
▸ S41 B2 0.000 8.204 eV
▸ S42 A2 0.000 8.242 eV
▸ S43 B1 0.068 8.247 eV
▸ S44 A2 0.000 8.341 eV
▸ S45 B2 0.000 8.371 eV
▸ S46 A2 0.000 8.396 eV
▸ S47 A1 0.009 8.441 eV
▸ S48 A2 0.000 8.444 eV
▸ S49 B1 0.001 8.487 eV
▸ S50 B2 0.004 8.516 eV
▸ S51 A1 0.045 8.563 eV
▸ S52 A1 0.017 8.596 eV
▸ S53 B2 0.004 8.675 eV
▸ S54 A2 0.000 8.699 eV
▸ S55 A2 0.000 8.727 eV
▸ S56 B2 0.000 8.757 eV
▸ S57 B2 0.001 8.780 eV
▸ S58 A2 0.000 8.782 eV
▸ S59 B2 0.000 8.805 eV
▸ S60 A2 0.000 8.823 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18881.81

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 10:24:56

Added 2026-09-10 20:21:21

Legacy ID None

System

Full Name 8,9-Dimethylfluoranthene

Short Name 8,9-dimethylfluoranthene

PubChem CID 33199

Formula C18H14

Mass 230.3 u

Point Group C2v

Orientation zx

Aliases Fluoranthene, 8,9-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
1429 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM