TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 3.954 eV |
| ▸ | S2 | A' | 0.052 | 4.027 eV |
| ▸ | S3 | A' | 0.093 | 4.265 eV |
| ▸ | S4 | A' | 0.218 | 4.900 eV |
| ▸ | S5 | A' | 0.538 | 5.051 eV |
| ▸ | S6 | A' | 0.738 | 5.134 eV |
| ▸ | S7 | A' | 0.166 | 5.525 eV |
| ▸ | S8 | A' | 0.009 | 5.695 eV |
| ▸ | S9 | A" | 0.001 | 5.811 eV |
| ▸ | S10 | A" | 0.000 | 5.814 eV |
| ▸ | S11 | A' | 0.460 | 6.005 eV |
| ▸ | S12 | A" | 0.001 | 6.303 eV |
| ▸ | S13 | A' | 0.112 | 6.316 eV |
| ▸ | S14 | A' | 0.100 | 6.362 eV |
| ▸ | S15 | A' | 0.671 | 6.499 eV |
| ▸ | S16 | A" | 0.002 | 6.520 eV |
| ▸ | S17 | A' | 0.009 | 6.781 eV |
| ▸ | S18 | A" | 0.000 | 6.906 eV |
| ▸ | S19 | A' | 0.016 | 6.952 eV |
| ▸ | S20 | A" | 0.000 | 7.043 eV |
| ▸ | S21 | A" | 0.001 | 7.128 eV |
| ▸ | S22 | A' | 0.129 | 7.150 eV |
| ▸ | S23 | A" | 0.003 | 7.181 eV |
| ▸ | S24 | A" | 0.001 | 7.304 eV |
| ▸ | S25 | A" | 0.000 | 7.344 eV |
| ▸ | S26 | A" | 0.000 | 7.361 eV |
| ▸ | S27 | A' | 0.188 | 7.378 eV |
| ▸ | S28 | A' | 0.128 | 7.415 eV |
| ▸ | S29 | A" | 0.000 | 7.421 eV |
| ▸ | S30 | A" | 0.003 | 7.563 eV |
| ▸ | S31 | A' | 0.028 | 7.625 eV |
| ▸ | S32 | A" | 0.002 | 7.632 eV |
| ▸ | S33 | A' | 0.004 | 7.641 eV |
| ▸ | S34 | A" | 0.001 | 7.718 eV |
| ▸ | S35 | A" | 0.000 | 7.736 eV |
| ▸ | S36 | A" | 0.005 | 7.793 eV |
| ▸ | S37 | A' | 0.347 | 7.808 eV |
| ▸ | S38 | A" | 0.001 | 7.891 eV |
| ▸ | S39 | A' | 0.071 | 7.912 eV |
| ▸ | S40 | A" | 0.002 | 7.923 eV |
| ▸ | S41 | A' | 0.076 | 7.973 eV |
| ▸ | S42 | A' | 0.048 | 8.009 eV |
| ▸ | S43 | A" | 0.003 | 8.051 eV |
| ▸ | S44 | A" | 0.000 | 8.073 eV |
| ▸ | S45 | A' | 0.202 | 8.085 eV |
| ▸ | S46 | A" | 0.000 | 8.110 eV |
| ▸ | S47 | A" | 0.001 | 8.173 eV |
| ▸ | S48 | A' | 0.022 | 8.206 eV |
| ▸ | S49 | A' | 0.029 | 8.255 eV |
| ▸ | S50 | A" | 0.000 | 8.269 eV |
| ▸ | S51 | A" | 0.002 | 8.284 eV |
| ▸ | S52 | A" | 0.000 | 8.302 eV |
| ▸ | S53 | A" | 0.001 | 8.312 eV |
| ▸ | S54 | A" | 0.001 | 8.359 eV |
| ▸ | S55 | A" | 0.010 | 8.371 eV |
| ▸ | S56 | A' | 0.040 | 8.401 eV |
| ▸ | S57 | A" | 0.001 | 8.431 eV |
| ▸ | S58 | A" | 0.000 | 8.463 eV |
| ▸ | S59 | A' | 0.023 | 8.464 eV |
| ▸ | S60 | A" | 0.001 | 8.485 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24482.45
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:24:01
Added 2026-09-10 21:28:02
Legacy ID None
System
Full Name 3,3-Dimethyl-11H-pyrano[3,2-a]carbazole-5-carbaldehyde
Short Name murrayacine
PubChem CID 5319962
Formula C18H15NO2
Mass 277.3 u
Point Group Cs
Orientation yx
Aliases
3,11-Dihydro-3,3-dimethylpyrano[3,2-a]carbazole-5-carbaldehyde
3,11-Dihydro-3,3-dimethylpyrano[3,2-a]carbazole-5-carboxaldehyde
3,11-Dihydro-3,3-dimethylpyrano[3,2-a]carbazole-5-carboxaldehyde, 9CI
3,3-Dimethyl-3,11-dihydropyrano[3,2-a]carbazole-5-carbaldehyde
3,3-DIMETHYL-3H,11H-PYRANO[3,2-A]CARBAZOLE-5-CARBALDEHYDE
Murrayacin
Pyrano[3,2-a]carbazole-5-carboxaldehyde, 3,11-dihydro-3,3-dimethyl-
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 |
|---|---|---|---|---|---|---|---|
| 1699 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix