TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.142 | 3.373 eV |
| ▸ | S2 | — | 0.027 | 3.627 eV |
| ▸ | S3 | — | 0.005 | 4.270 eV |
| ▸ | S4 | — | 0.065 | 4.354 eV |
| ▸ | S5 | — | 1.122 | 4.568 eV |
| ▸ | S6 | — | 0.265 | 4.614 eV |
| ▸ | S7 | — | 0.062 | 4.818 eV |
| ▸ | S8 | — | 0.084 | 4.940 eV |
| ▸ | S9 | — | 0.102 | 5.067 eV |
| ▸ | S10 | — | 0.332 | 5.229 eV |
| ▸ | S11 | — | 0.027 | 5.326 eV |
| ▸ | S12 | — | 0.044 | 5.528 eV |
| ▸ | S13 | — | 0.244 | 5.758 eV |
| ▸ | S14 | — | 0.208 | 5.841 eV |
| ▸ | S15 | — | 0.035 | 6.048 eV |
| ▸ | S16 | — | 0.078 | 6.073 eV |
| ▸ | S17 | — | 0.405 | 6.139 eV |
| ▸ | S18 | — | 0.324 | 6.221 eV |
| ▸ | S19 | — | 0.297 | 6.318 eV |
| ▸ | S20 | — | 0.010 | 6.369 eV |
| ▸ | S21 | — | 0.071 | 6.493 eV |
| ▸ | S22 | — | 0.061 | 6.502 eV |
| ▸ | S23 | — | 0.163 | 6.546 eV |
| ▸ | S24 | — | 0.009 | 6.568 eV |
| ▸ | S25 | — | 0.043 | 6.696 eV |
| ▸ | S26 | — | 0.087 | 6.775 eV |
| ▸ | S27 | — | 0.025 | 6.811 eV |
| ▸ | S28 | — | 0.074 | 6.839 eV |
| ▸ | S29 | — | 0.013 | 6.916 eV |
| ▸ | S30 | — | 0.005 | 6.977 eV |
| ▸ | S31 | — | 0.025 | 7.023 eV |
| ▸ | S32 | — | 0.055 | 7.065 eV |
| ▸ | S33 | — | 0.069 | 7.105 eV |
| ▸ | S34 | — | 0.062 | 7.155 eV |
| ▸ | S35 | — | 0.192 | 7.199 eV |
| ▸ | S36 | — | 0.250 | 7.244 eV |
| ▸ | S37 | — | 0.002 | 7.255 eV |
| ▸ | S38 | — | 0.005 | 7.283 eV |
| ▸ | S39 | — | 0.007 | 7.308 eV |
| ▸ | S40 | — | 0.036 | 7.338 eV |
| ▸ | S41 | — | 0.039 | 7.395 eV |
| ▸ | S42 | — | 0.024 | 7.400 eV |
| ▸ | S43 | — | 0.002 | 7.438 eV |
| ▸ | S44 | — | 0.010 | 7.464 eV |
| ▸ | S45 | — | 0.047 | 7.468 eV |
| ▸ | S46 | — | 0.100 | 7.510 eV |
| ▸ | S47 | — | 0.135 | 7.530 eV |
| ▸ | S48 | — | 0.025 | 7.597 eV |
| ▸ | S49 | — | 0.036 | 7.619 eV |
| ▸ | S50 | — | 0.001 | 7.642 eV |
| ▸ | S51 | — | 0.009 | 7.681 eV |
| ▸ | S52 | — | 0.057 | 7.732 eV |
| ▸ | S53 | — | 0.134 | 7.752 eV |
| ▸ | S54 | — | 0.028 | 7.805 eV |
| ▸ | S55 | — | 0.013 | 7.821 eV |
| ▸ | S56 | — | 0.002 | 7.830 eV |
| ▸ | S57 | — | 0.018 | 7.837 eV |
| ▸ | S58 | — | 0.010 | 7.857 eV |
| ▸ | S59 | — | 0.037 | 7.876 eV |
| ▸ | S60 | — | 0.016 | 7.881 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32680.91
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:24:08
Added 2026-09-14 08:12:46
Legacy ID None
System
Full Name 9-Ethyl-3-methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione
Short Name CID5330736
PubChem CID 5330736
Formula C23H17N3O2
Mass 367.4 u
Point Group C1
Orientation xy
Aliases 6-ethyl-18-methyl-3,13,18-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
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 |
|---|---|---|---|---|---|---|---|
| 1940 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix