REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+2 | Ag | 0 | 0.564 eV | ||
| LUMO+1 | Au | 0 | -0.342 eV | ||
| LUMO ● | B3g | 0 | -3.111 eV | ||
| HOMO ● | B2g | 2 | -9.291 eV | ||
| HOMO-1 | B1u | 2 | -9.922 eV | ||
| HOMO-2 | B1g | 2 | -10.209 eV | ||
| HOMO-3 | B3u | 2 | -10.566 eV | ||
| HOMO-4 | B1g | 2 | -10.875 eV | ||
| HOMO-5 | B2u | 2 | -11.121 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -60397.43
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:17:36
Added 2026-09-10 21:01:28
Legacy ID None
System
Full Name 2,3,5,6-Tetrachlorocyclohexa-2,5-diene-1,4-dione
Short Name chloranil
PubChem CID 8371
Formula C6Cl4O2
Mass 245.9 u
Point Group D2h
Orientation xy
Aliases
1,4-Benzoquinone, 2,3,5,6-tetrachloro-
2,3,5,6-tetrachloro-[1,4]benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrachloro-
p-Benzoquinone, 2,3,5,6-tetrachloro-
Reranil
Spergon
Tetrachloro 1,4 benzoquinone
Vulklor
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1592 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix