3,15-Dichloro-8-(3,15-dichloro-20-fluoro-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)-22-fluoroheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene (C52H20Cl4F2) - excitons of #2266

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 — 1.043 3.366 eV
▸ S2 — 0.161 3.419 eV
▸ S3 — 0.829 3.466 eV
▸ S4 — 0.009 3.563 eV
▸ S5 — 0.076 4.136 eV
▸ S6 — 0.003 4.155 eV
▸ S7 — 0.152 4.228 eV
▸ S8 — 0.012 4.302 eV
▸ S9 — 0.009 4.409 eV
▸ S10 — 0.023 4.453 eV
▸ S11 — 0.050 4.486 eV
▸ S12 — 0.111 4.521 eV
▸ S13 — 1.675 4.559 eV
▸ S14 — 0.382 4.571 eV
▸ S15 — 0.089 4.592 eV
▸ S16 — 0.010 4.711 eV
▸ S17 — 0.028 4.819 eV
▸ S18 — 0.002 4.840 eV
▸ S19 — 0.002 4.873 eV
▸ S20 — 0.024 4.907 eV
▸ S21 — 0.004 4.993 eV
▸ S22 — 0.009 5.010 eV
▸ S23 — 1.108 5.219 eV
▸ S24 — 0.010 5.262 eV
▸ S25 — 0.005 5.336 eV
▸ S26 — 0.001 5.375 eV
▸ S27 — 0.006 5.390 eV
▸ S28 — 0.031 5.395 eV
▸ S29 — 0.010 5.452 eV
▸ S30 — 0.000 5.462 eV
▸ S31 — 0.061 5.510 eV
▸ S32 — 0.016 5.522 eV
▸ S33 — 0.018 5.603 eV
▸ S34 — 0.018 5.624 eV
▸ S35 — 0.086 5.632 eV
▸ S36 — 0.035 5.647 eV
▸ S37 — 0.183 5.697 eV
▸ S38 — 0.074 5.707 eV
▸ S39 — 0.142 5.760 eV
▸ S40 — 0.161 5.787 eV
▸ S41 — 0.251 5.802 eV
▸ S42 — 0.248 5.807 eV
▸ S43 — 0.124 5.819 eV
▸ S44 — 0.034 5.853 eV
▸ S45 — 0.031 5.943 eV
▸ S46 — 0.004 5.958 eV
▸ S47 — 0.024 5.987 eV
▸ S48 — 0.002 6.013 eV
▸ S49 — 0.001 6.135 eV
▸ S50 — 0.001 6.142 eV
▸ S51 — 0.009 6.178 eV
▸ S52 — 0.016 6.201 eV
▸ S53 — 0.051 6.222 eV
▸ S54 — 0.039 6.240 eV
▸ S55 — 0.032 6.250 eV
▸ S56 — 0.036 6.265 eV
▸ S57 — 0.038 6.281 eV
▸ S58 — 0.067 6.304 eV
▸ S59 — 0.015 6.310 eV
▸ S60 — 0.018 6.322 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -109761.19

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 22:33:59

Added 2026-09-15 09:59:23

Legacy ID None

System

Full Name 3,15-Dichloro-8-(3,15-dichloro-20-fluoro-8-heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2,4(14),5(26),6,8,10,12,15,17(25),18,20,22-tridecaenyl)-22-fluoroheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene

Short Name CID163937697

Formula C52H20Cl4F2

Mass 824.5 u

Point Group C1

Orientation xz

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
2266 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM