TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.045 | 3.755 eV |
| ▸ | S2 | A' | 0.029 | 3.895 eV |
| ▸ | S3 | A" | 0.000 | 4.329 eV |
| ▸ | S4 | A' | 0.340 | 4.530 eV |
| ▸ | S5 | A' | 1.218 | 4.628 eV |
| ▸ | S6 | A" | 0.000 | 4.928 eV |
| ▸ | S7 | A' | 0.162 | 5.025 eV |
| ▸ | S8 | A' | 0.217 | 5.052 eV |
| ▸ | S9 | A" | 0.000 | 5.396 eV |
| ▸ | S10 | A' | 0.101 | 5.470 eV |
| ▸ | S11 | A' | 0.108 | 5.495 eV |
| ▸ | S12 | A' | 0.352 | 5.567 eV |
| ▸ | S13 | A" | 0.000 | 5.726 eV |
| ▸ | S14 | A' | 0.019 | 5.860 eV |
| ▸ | S15 | A" | 0.000 | 5.898 eV |
| ▸ | S16 | A' | 0.235 | 5.923 eV |
| ▸ | S17 | A' | 0.275 | 6.137 eV |
| ▸ | S18 | A' | 0.012 | 6.198 eV |
| ▸ | S19 | A" | 0.000 | 6.226 eV |
| ▸ | S20 | A' | 0.831 | 6.324 eV |
| ▸ | S21 | A' | 0.121 | 6.374 eV |
| ▸ | S22 | A" | 0.000 | 6.385 eV |
| ▸ | S23 | A' | 0.318 | 6.432 eV |
| ▸ | S24 | A" | 0.000 | 6.443 eV |
| ▸ | S25 | A' | 0.198 | 6.616 eV |
| ▸ | S26 | A" | 0.000 | 6.643 eV |
| ▸ | S27 | A' | 0.033 | 6.653 eV |
| ▸ | S28 | A' | 0.012 | 6.689 eV |
| ▸ | S29 | A' | 0.036 | 6.846 eV |
| ▸ | S30 | A' | 0.002 | 6.876 eV |
| ▸ | S31 | A" | 0.000 | 6.887 eV |
| ▸ | S32 | A' | 0.004 | 6.962 eV |
| ▸ | S33 | A" | 0.000 | 7.006 eV |
| ▸ | S34 | A" | 0.000 | 7.125 eV |
| ▸ | S35 | A' | 0.222 | 7.132 eV |
| ▸ | S36 | A" | 0.003 | 7.191 eV |
| ▸ | S37 | A' | 0.044 | 7.235 eV |
| ▸ | S38 | A' | 0.018 | 7.267 eV |
| ▸ | S39 | A' | 0.171 | 7.288 eV |
| ▸ | S40 | A" | 0.000 | 7.341 eV |
| ▸ | S41 | A' | 0.282 | 7.356 eV |
| ▸ | S42 | A" | 0.001 | 7.364 eV |
| ▸ | S43 | A" | 0.000 | 7.430 eV |
| ▸ | S44 | A" | 0.000 | 7.433 eV |
| ▸ | S45 | A' | 0.111 | 7.452 eV |
| ▸ | S46 | A" | 0.000 | 7.454 eV |
| ▸ | S47 | A" | 0.002 | 7.492 eV |
| ▸ | S48 | A' | 0.053 | 7.518 eV |
| ▸ | S49 | A' | 0.077 | 7.549 eV |
| ▸ | S50 | A" | 0.000 | 7.591 eV |
| ▸ | S51 | A" | 0.003 | 7.649 eV |
| ▸ | S52 | A' | 0.005 | 7.673 eV |
| ▸ | S53 | A" | 0.001 | 7.682 eV |
| ▸ | S54 | A' | 0.127 | 7.741 eV |
| ▸ | S55 | A" | 0.001 | 7.741 eV |
| ▸ | S56 | A" | 0.004 | 7.757 eV |
| ▸ | S57 | A" | 0.000 | 7.765 eV |
| ▸ | S58 | A" | 0.001 | 7.795 eV |
| ▸ | S59 | A' | 0.055 | 7.813 eV |
| ▸ | S60 | A' | 0.045 | 7.847 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -99506.48
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:13:36
Added 2026-09-14 08:18:20
Legacy ID None
System
Full Name 2-Bromo-12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione
Short Name CID5330797
PubChem CID 5330797
Formula C20H10BrN3O2
Mass 404.2 u
Point Group Cs
Orientation xy
Aliases
2-Bromo-12,13-dihydro-5H-indolo[2,3-a]pyrrolo(3,4-C)carbazole-5,7(6H)-dione
5H-Indolo(2,3-a)pyrrolo(3,4-C)carbazole-5,7(6H)-dione, 2-bromo-12,13-dihydro-
5H-Indolo[2,3-a]pyrrolo(3,4-C)carbazole-5,7(6H)-dione, 2-bromo-12,13-dihydro-
6-bromo-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),17,19,21-nonaene-12,14-dione
6-bromo-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),17,19,21-nonaene-12,14-dione
6-bromo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
Cd4k Inhibitor
Cd4kInhibitor
Cdk4 Inhibitor
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 |
|---|---|---|---|---|---|---|---|
| 1954 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix