2,13-Difluoro-19,21-dioxahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene (C23H12F2O2) - excitons of #1870

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2 0.116 2.572 eV
▸ S2 A1 0.001 3.484 eV
▸ S3 B2 0.000 3.856 eV
▸ S4 B2 0.002 3.980 eV
▸ S5 A1 2.424 4.591 eV
▸ S6 B2 0.009 4.738 eV
▸ S7 A1 2.857 4.857 eV
▸ S8 B2 0.007 4.995 eV
▸ S9 B2 0.000 5.319 eV
▸ S10 A1 0.266 5.620 eV
▸ S11 B2 0.000 5.662 eV
▸ S12 B2 0.024 5.824 eV
▸ S13 B2 0.010 5.849 eV
▸ S14 A1 0.105 5.849 eV
▸ S15 A1 0.002 6.115 eV
▸ S16 B2 0.288 6.206 eV
▸ S17 A2 0.000 6.254 eV
▸ S18 B1 0.000 6.323 eV
▸ S19 B2 0.001 6.383 eV
▸ S20 B1 0.000 6.483 eV
▸ S21 A2 0.000 6.514 eV
▸ S22 A1 0.013 6.518 eV
▸ S23 A2 0.000 6.535 eV
▸ S24 A1 0.010 6.535 eV
▸ S25 A2 0.000 6.565 eV
▸ S26 B2 0.047 6.618 eV
▸ S27 B1 0.000 6.633 eV
▸ S28 B1 0.000 6.675 eV
▸ S29 A2 0.000 6.760 eV
▸ S30 A1 0.027 6.835 eV
▸ S31 B2 0.037 6.879 eV
▸ S32 B2 0.018 6.998 eV
▸ S33 B1 0.000 7.038 eV
▸ S34 A1 0.000 7.052 eV
▸ S35 A1 0.082 7.125 eV
▸ S36 B1 0.030 7.140 eV
▸ S37 B2 0.067 7.145 eV
▸ S38 A2 0.000 7.291 eV
▸ S39 A2 0.000 7.307 eV
▸ S40 A1 0.002 7.407 eV
▸ S41 B1 0.003 7.409 eV
▸ S42 B1 0.004 7.436 eV
▸ S43 A2 0.000 7.493 eV
▸ S44 A1 0.063 7.511 eV
▸ S45 B2 0.002 7.561 eV
▸ S46 A2 0.000 7.604 eV
▸ S47 B2 0.000 7.690 eV
▸ S48 B1 0.002 7.698 eV
▸ S49 A2 0.000 7.744 eV
▸ S50 B2 0.052 7.783 eV
▸ S51 B1 0.010 7.819 eV
▸ S52 A1 0.219 7.837 eV
▸ S53 A2 0.000 7.940 eV
▸ S54 A1 0.003 7.954 eV
▸ S55 B2 0.014 7.985 eV
▸ S56 B1 0.004 7.986 eV
▸ S57 A2 0.000 8.034 eV
▸ S58 B1 0.000 8.045 eV
▸ S59 A1 0.001 8.046 eV
▸ S60 A1 0.036 8.085 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -33562.02

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 07:38:22

Legacy ID None

System

Full Name 2,13-Difluoro-19,21-dioxahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene

Short Name CID140068884

Formula C23H12F2O2

Mass 358.3 u

Point Group C2v

Orientation zy

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
1870 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM