Pentacyclo[10.6.2.0^{2,8}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaene (C20H12) - excitons of #1565

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B1 0.009 1.940 eV
▸ S2 A1 0.249 3.056 eV
▸ S3 B1 0.081 4.177 eV
▸ S4 B1 0.008 4.286 eV
▸ S5 A1 1.482 4.417 eV
▸ S6 A1 0.884 4.694 eV
▸ S7 B1 0.050 4.714 eV
▸ S8 A1 0.295 4.958 eV
▸ S9 B1 0.004 5.010 eV
▸ S10 B1 0.121 5.256 eV
▸ S11 A1 0.151 5.326 eV
▸ S12 A2 0.000 5.825 eV
▸ S13 B1 0.058 5.859 eV
▸ S14 A1 0.058 6.072 eV
▸ S15 B2 0.001 6.141 eV
▸ S16 B2 0.001 6.169 eV
▸ S17 A1 0.202 6.207 eV
▸ S18 B1 0.054 6.221 eV
▸ S19 A2 0.000 6.293 eV
▸ S20 A2 0.000 6.341 eV
▸ S21 B1 0.002 6.417 eV
▸ S22 B2 0.000 6.532 eV
▸ S23 A1 0.004 6.549 eV
▸ S24 A2 0.000 6.676 eV
▸ S25 A1 0.214 6.714 eV
▸ S26 B1 0.058 6.722 eV
▸ S27 A2 0.000 6.738 eV
▸ S28 B2 0.000 6.795 eV
▸ S29 B2 0.000 6.845 eV
▸ S30 A1 0.933 6.877 eV
▸ S31 A2 0.000 6.912 eV
▸ S32 A2 0.000 7.103 eV
▸ S33 A2 0.000 7.113 eV
▸ S34 A1 0.055 7.170 eV
▸ S35 B2 0.000 7.242 eV
▸ S36 B1 0.349 7.294 eV
▸ S37 A2 0.000 7.299 eV
▸ S38 A1 0.002 7.338 eV
▸ S39 B1 1.050 7.362 eV
▸ S40 B2 0.000 7.366 eV
▸ S41 B2 0.000 7.471 eV
▸ S42 A1 0.461 7.530 eV
▸ S43 B1 0.004 7.545 eV
▸ S44 B2 0.003 7.597 eV
▸ S45 A2 0.000 7.661 eV
▸ S46 A2 0.000 7.669 eV
▸ S47 B1 0.002 7.731 eV
▸ S48 B2 0.003 7.744 eV
▸ S49 A1 0.003 7.760 eV
▸ S50 A2 0.000 7.795 eV
▸ S51 B2 0.001 7.937 eV
▸ S52 A2 0.000 7.938 eV
▸ S53 A1 0.260 7.958 eV
▸ S54 A2 0.000 7.997 eV
▸ S55 B2 0.016 8.002 eV
▸ S56 A2 0.000 8.042 eV
▸ S57 B1 0.238 8.104 eV
▸ S58 B2 0.000 8.126 eV
▸ S59 B1 0.067 8.193 eV
▸ S60 A2 0.000 8.195 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20921.99

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 12:21:36

Added 2026-09-10 20:56:07

Legacy ID None

System

Full Name Pentacyclo[10.6.2.0^{2,8}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaene

Short Name azuleno(1,2,3-cd)phenolene

PubChem CID 123531

Formula C20H12

Mass 252.3 u

Point Group C2v

Orientation zx

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
1565 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM