TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.775 | 2.966 eV |
| ▸ | S2 | A | 0.010 | 3.786 eV |
| ▸ | S3 | B | 0.140 | 3.911 eV |
| ▸ | S4 | A | 0.002 | 4.089 eV |
| ▸ | S5 | A | 0.006 | 4.327 eV |
| ▸ | S6 | A | 0.000 | 4.382 eV |
| ▸ | S7 | B | 0.000 | 4.390 eV |
| ▸ | S8 | A | 0.002 | 4.399 eV |
| ▸ | S9 | A | 0.000 | 4.556 eV |
| ▸ | S10 | B | 0.024 | 4.717 eV |
| ▸ | S11 | A | 0.029 | 4.769 eV |
| ▸ | S12 | A | 0.000 | 4.826 eV |
| ▸ | S13 | B | 0.015 | 4.985 eV |
| ▸ | S14 | A | 0.011 | 5.096 eV |
| ▸ | S15 | B | 0.365 | 5.157 eV |
| ▸ | S16 | B | 0.012 | 5.368 eV |
| ▸ | S17 | A | 0.001 | 5.481 eV |
| ▸ | S18 | B | 0.047 | 5.507 eV |
| ▸ | S19 | B | 0.023 | 5.585 eV |
| ▸ | S20 | A | 0.001 | 5.630 eV |
| ▸ | S21 | B | 0.189 | 5.739 eV |
| ▸ | S22 | A | 0.013 | 5.743 eV |
| ▸ | S23 | B | 0.089 | 5.782 eV |
| ▸ | S24 | A | 0.000 | 5.859 eV |
| ▸ | S25 | B | 0.010 | 5.894 eV |
| ▸ | S26 | B | 0.071 | 5.942 eV |
| ▸ | S27 | B | 0.091 | 5.966 eV |
| ▸ | S28 | B | 0.003 | 6.039 eV |
| ▸ | S29 | A | 0.001 | 6.104 eV |
| ▸ | S30 | A | 0.018 | 6.136 eV |
| ▸ | S31 | B | 0.148 | 6.137 eV |
| ▸ | S32 | B | 0.021 | 6.154 eV |
| ▸ | S33 | A | 0.000 | 6.268 eV |
| ▸ | S34 | B | 0.015 | 6.291 eV |
| ▸ | S35 | A | 0.007 | 6.296 eV |
| ▸ | S36 | B | 0.515 | 6.328 eV |
| ▸ | S37 | B | 1.446 | 6.365 eV |
| ▸ | S38 | A | 0.000 | 6.460 eV |
| ▸ | S39 | B | 0.186 | 6.488 eV |
| ▸ | S40 | B | 0.079 | 6.530 eV |
| ▸ | S41 | A | 0.003 | 6.546 eV |
| ▸ | S42 | B | 0.099 | 6.573 eV |
| ▸ | S43 | A | 0.000 | 6.581 eV |
| ▸ | S44 | B | 0.084 | 6.618 eV |
| ▸ | S45 | B | 0.190 | 6.659 eV |
| ▸ | S46 | A | 0.014 | 6.670 eV |
| ▸ | S47 | A | 0.004 | 6.689 eV |
| ▸ | S48 | B | 0.145 | 6.694 eV |
| ▸ | S49 | B | 0.404 | 6.743 eV |
| ▸ | S50 | A | 0.001 | 6.746 eV |
| ▸ | S51 | B | 0.185 | 6.783 eV |
| ▸ | S52 | A | 0.000 | 6.834 eV |
| ▸ | S53 | A | 0.009 | 6.856 eV |
| ▸ | S54 | B | 0.166 | 6.910 eV |
| ▸ | S55 | B | 0.039 | 6.924 eV |
| ▸ | S56 | A | 0.001 | 6.941 eV |
| ▸ | S57 | A | 0.002 | 6.962 eV |
| ▸ | S58 | B | 0.002 | 6.987 eV |
| ▸ | S59 | A | 0.000 | 7.005 eV |
| ▸ | S60 | A | 0.003 | 7.050 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -177357.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:25:38
Added 2026-09-15 07:53:34
Legacy ID None
System
Full Name 5,12-Dibromoperylo[10,9-cd:3,4-c'd']dipyran-1,3,8,10-tetrone
Short Name CID11103604
PubChem CID 11103604
Formula C24H6Br2O6
Mass 550.1 u
Point Group C2
Orientation xy
Aliases
11,22-dibromo-7,18-dioxaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
11,22-dibromo-7,18-dioxaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
5,12-Dibromoanthra[2,1,9-def:6,5,10-d'e'f']-diisochromene-1,3,8,10-tetraone
5,12-Dibromoanthra[2,1,9-def:6,5,10-d'e'f']diisochromene-1,3,8,10-tetraone
Perylo[3,4-cd:9,10-c'd']dipyran-1,3,8,10-tetrone, 5,12-dibromo-
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2132 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix