TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.067 | 4.446 eV |
| ▸ | S2 | A' | 0.114 | 4.947 eV |
| ▸ | S3 | A' | 0.085 | 5.547 eV |
| ▸ | S4 | A' | 0.062 | 5.890 eV |
| ▸ | S5 | A' | 1.557 | 5.994 eV |
| ▸ | S6 | A" | 0.000 | 6.070 eV |
| ▸ | S7 | A" | 0.008 | 6.494 eV |
| ▸ | S8 | A' | 0.163 | 6.497 eV |
| ▸ | S9 | A' | 0.434 | 6.602 eV |
| ▸ | S10 | A' | 0.155 | 6.788 eV |
| ▸ | S11 | A' | 0.180 | 6.863 eV |
| ▸ | S12 | A" | 0.005 | 6.888 eV |
| ▸ | S13 | A" | 0.001 | 6.909 eV |
| ▸ | S14 | A" | 0.004 | 6.984 eV |
| ▸ | S15 | A" | 0.000 | 7.084 eV |
| ▸ | S16 | A' | 0.132 | 7.149 eV |
| ▸ | S17 | A" | 0.001 | 7.231 eV |
| ▸ | S18 | A" | 0.003 | 7.358 eV |
| ▸ | S19 | A' | 0.154 | 7.430 eV |
| ▸ | S20 | A" | 0.006 | 7.441 eV |
| ▸ | S21 | A" | 0.000 | 7.555 eV |
| ▸ | S22 | A' | 0.046 | 7.602 eV |
| ▸ | S23 | A" | 0.001 | 7.656 eV |
| ▸ | S24 | A" | 0.002 | 7.713 eV |
| ▸ | S25 | A' | 0.192 | 7.841 eV |
| ▸ | S26 | A" | 0.000 | 7.854 eV |
| ▸ | S27 | A" | 0.009 | 7.925 eV |
| ▸ | S28 | A" | 0.000 | 7.970 eV |
| ▸ | S29 | A" | 0.000 | 8.056 eV |
| ▸ | S30 | A" | 0.000 | 8.086 eV |
| ▸ | S31 | A' | 0.032 | 8.093 eV |
| ▸ | S32 | A' | 0.146 | 8.215 eV |
| ▸ | S33 | A" | 0.000 | 8.225 eV |
| ▸ | S34 | A" | 0.002 | 8.279 eV |
| ▸ | S35 | A" | 0.000 | 8.329 eV |
| ▸ | S36 | A" | 0.002 | 8.354 eV |
| ▸ | S37 | A' | 0.675 | 8.382 eV |
| ▸ | S38 | A" | 0.004 | 8.455 eV |
| ▸ | S39 | A" | 0.000 | 8.494 eV |
| ▸ | S40 | A" | 0.000 | 8.531 eV |
| ▸ | S41 | A" | 0.000 | 8.551 eV |
| ▸ | S42 | A" | 0.001 | 8.558 eV |
| ▸ | S43 | A" | 0.002 | 8.631 eV |
| ▸ | S44 | A" | 0.002 | 8.656 eV |
| ▸ | S45 | A' | 0.069 | 8.679 eV |
| ▸ | S46 | A" | 0.002 | 8.716 eV |
| ▸ | S47 | A' | 0.026 | 8.752 eV |
| ▸ | S48 | A" | 0.015 | 8.830 eV |
| ▸ | S49 | A" | 0.001 | 8.871 eV |
| ▸ | S50 | A" | 0.001 | 8.907 eV |
| ▸ | S51 | A' | 0.033 | 8.915 eV |
| ▸ | S52 | A" | 0.001 | 8.998 eV |
| ▸ | S53 | A" | 0.000 | 9.010 eV |
| ▸ | S54 | A" | 0.001 | 9.033 eV |
| ▸ | S55 | A' | 0.028 | 9.040 eV |
| ▸ | S56 | A" | 0.001 | 9.067 eV |
| ▸ | S57 | A" | 0.000 | 9.136 eV |
| ▸ | S58 | A" | 0.000 | 9.171 eV |
| ▸ | S59 | A" | 0.000 | 9.194 eV |
| ▸ | S60 | A" | 0.000 | 9.207 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18255.03
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:45:04
Added 2026-09-10 19:26:39
Legacy ID None
System
Full Name 1-Methoxy-3-methyl-9H-carbazole
Short Name 1-methoxy-3-methyl-9H-carbazole
PubChem CID 375150
Formula C14H13NO
Mass 211.3 u
Point Group Cs
Orientation xy
Aliases
9H-Carbazole, 1-methoxy-3-methyl-
Murrayafolin a
Murrayafoline A
murrayafoline-A
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1142 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix