TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.055 | 3.731 eV |
| ▸ | S2 | A1 | 0.020 | 3.909 eV |
| ▸ | S3 | B1 | 0.000 | 4.333 eV |
| ▸ | S4 | A1 | 0.208 | 4.541 eV |
| ▸ | S5 | B2 | 1.087 | 4.705 eV |
| ▸ | S6 | A2 | 0.000 | 4.932 eV |
| ▸ | S7 | A1 | 0.244 | 5.012 eV |
| ▸ | S8 | B2 | 0.178 | 5.068 eV |
| ▸ | S9 | B1 | 0.000 | 5.346 eV |
| ▸ | S10 | B2 | 0.388 | 5.524 eV |
| ▸ | S11 | A1 | 0.020 | 5.557 eV |
| ▸ | S12 | B2 | 0.053 | 5.608 eV |
| ▸ | S13 | A2 | 0.000 | 5.881 eV |
| ▸ | S14 | A1 | 0.002 | 5.931 eV |
| ▸ | S15 | B2 | 0.226 | 5.958 eV |
| ▸ | S16 | B2 | 0.236 | 6.186 eV |
| ▸ | S17 | A2 | 0.000 | 6.313 eV |
| ▸ | S18 | A1 | 0.001 | 6.316 eV |
| ▸ | S19 | B2 | 1.192 | 6.353 eV |
| ▸ | S20 | A1 | 0.003 | 6.471 eV |
| ▸ | S21 | B2 | 0.169 | 6.482 eV |
| ▸ | S22 | A2 | 0.000 | 6.489 eV |
| ▸ | S23 | A1 | 0.129 | 6.635 eV |
| ▸ | S24 | A1 | 0.058 | 6.721 eV |
| ▸ | S25 | B2 | 0.014 | 6.835 eV |
| ▸ | S26 | A1 | 0.000 | 6.860 eV |
| ▸ | S27 | B1 | 0.001 | 6.909 eV |
| ▸ | S28 | B1 | 0.000 | 6.994 eV |
| ▸ | S29 | A2 | 0.000 | 7.050 eV |
| ▸ | S30 | B2 | 0.005 | 7.060 eV |
| ▸ | S31 | B1 | 0.002 | 7.154 eV |
| ▸ | S32 | B1 | 0.003 | 7.207 eV |
| ▸ | S33 | A1 | 0.390 | 7.248 eV |
| ▸ | S34 | A1 | 0.018 | 7.309 eV |
| ▸ | S35 | B2 | 0.068 | 7.330 eV |
| ▸ | S36 | B2 | 0.312 | 7.396 eV |
| ▸ | S37 | A2 | 0.000 | 7.414 eV |
| ▸ | S38 | B1 | 0.003 | 7.450 eV |
| ▸ | S39 | A2 | 0.000 | 7.468 eV |
| ▸ | S40 | A2 | 0.000 | 7.499 eV |
| ▸ | S41 | A1 | 0.008 | 7.522 eV |
| ▸ | S42 | B2 | 0.089 | 7.533 eV |
| ▸ | S43 | A2 | 0.000 | 7.601 eV |
| ▸ | S44 | B1 | 0.003 | 7.616 eV |
| ▸ | S45 | B1 | 0.000 | 7.676 eV |
| ▸ | S46 | B1 | 0.001 | 7.686 eV |
| ▸ | S47 | A1 | 0.091 | 7.690 eV |
| ▸ | S48 | A2 | 0.000 | 7.722 eV |
| ▸ | S49 | B2 | 0.087 | 7.737 eV |
| ▸ | S50 | B1 | 0.000 | 7.783 eV |
| ▸ | S51 | A2 | 0.000 | 7.844 eV |
| ▸ | S52 | B1 | 0.011 | 7.885 eV |
| ▸ | S53 | B2 | 0.094 | 8.002 eV |
| ▸ | S54 | A2 | 0.000 | 8.032 eV |
| ▸ | S55 | A1 | 0.080 | 8.034 eV |
| ▸ | S56 | B1 | 0.001 | 8.049 eV |
| ▸ | S57 | A2 | 0.000 | 8.060 eV |
| ▸ | S58 | A2 | 0.000 | 8.093 eV |
| ▸ | S59 | B1 | 0.001 | 8.107 eV |
| ▸ | S60 | A1 | 0.028 | 8.123 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29472.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:05:31
Added 2026-09-10 20:48:27
Legacy ID None
System
Full Name 12,13-Dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
Short Name Arcyriaflavin A
PubChem CID 5327723
Formula C20H11N3O2
Mass 325.3 u
Point Group C2v
Orientation yz
Aliases
12,13-Dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5 ,7(6H)-dione
3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione
3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaene-12,14-dione
3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
5H-Indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione, 12,13-dihydro-
6,7,12,13-Tetrahydro-5,7-dioxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
arcyriaflavin-a
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 |
|---|---|---|---|---|---|---|---|
| 1535 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix