3,7-Dichlorodibenzofuran (C12H6Cl2O) - excitons of #1335

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B1 0.607 4.810 eV
▸ S2 A1 0.013 4.858 eV
▸ S3 B1 0.108 5.533 eV
▸ S4 A1 0.161 6.064 eV
▸ S5 A1 0.064 6.425 eV
▸ S6 B1 1.378 6.445 eV
▸ S7 A2 0.000 6.481 eV
▸ S8 B2 0.000 6.595 eV
▸ S9 B1 0.219 6.706 eV
▸ S10 A1 0.105 6.815 eV
▸ S11 A1 0.071 7.100 eV
▸ S12 B1 0.390 7.131 eV
▸ S13 B2 0.002 7.194 eV
▸ S14 A2 0.000 7.228 eV
▸ S15 B2 0.001 7.240 eV
▸ S16 A2 0.000 7.316 eV
▸ S17 B1 0.004 7.583 eV
▸ S18 A1 0.000 7.619 eV
▸ S19 A2 0.000 7.655 eV
▸ S20 B1 0.195 7.727 eV
▸ S21 B2 0.002 7.740 eV
▸ S22 A1 0.115 7.840 eV
▸ S23 B1 0.008 7.851 eV
▸ S24 A2 0.000 7.939 eV
▸ S25 A2 0.000 8.011 eV
▸ S26 B2 0.002 8.124 eV
▸ S27 A2 0.000 8.133 eV
▸ S28 B2 0.000 8.172 eV
▸ S29 B2 0.001 8.187 eV
▸ S30 A1 0.027 8.231 eV
▸ S31 B1 0.000 8.234 eV
▸ S32 B2 0.010 8.285 eV
▸ S33 A1 0.329 8.330 eV
▸ S34 A1 0.058 8.450 eV
▸ S35 A2 0.000 8.480 eV
▸ S36 A2 0.000 8.540 eV
▸ S37 B1 0.082 8.573 eV
▸ S38 B2 0.000 8.579 eV
▸ S39 A2 0.000 8.581 eV
▸ S40 B2 0.001 8.606 eV
▸ S41 B2 0.002 8.653 eV
▸ S42 B2 0.000 8.711 eV
▸ S43 A2 0.000 8.752 eV
▸ S44 A2 0.000 8.808 eV
▸ S45 A2 0.000 8.934 eV
▸ S46 B2 0.005 8.935 eV
▸ S47 A2 0.000 8.961 eV
▸ S48 B1 0.016 8.995 eV
▸ S49 B2 0.000 9.115 eV
▸ S50 A2 0.000 9.122 eV
▸ S51 A1 0.366 9.157 eV
▸ S52 B2 0.002 9.197 eV
▸ S53 A2 0.000 9.258 eV
▸ S54 B2 0.001 9.259 eV
▸ S55 A2 0.000 9.304 eV
▸ S56 B2 0.001 9.395 eV
▸ S57 A2 0.000 9.411 eV
▸ S58 B2 0.000 9.489 eV
▸ S59 A2 0.000 9.528 eV
▸ S60 A1 0.018 9.557 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -39623.65

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 10:43:27

Added 2026-09-10 20:02:12

Legacy ID None

System

Full Name 3,7-Dichlorodibenzofuran

Short Name 3,7-dichlorodibenzofuran

PubChem CID 42846

Formula C12H6Cl2O

Mass 237.1 u

Point Group C2v

Orientation xz

Aliases 3,7-Dichlorodibenzo[b,d]furan
5,11-dichloro-8-oxatricyclo(7.4.0.02,7)trideca-1(13),2,4,6,9,11-hexaene
Dibenzofuran, 3,7-dichloro-
PCDF 19

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
1335 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM