TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.233 | 3.071 eV |
| ▸ | S2 | A" | 0.000 | 3.350 eV |
| ▸ | S3 | A" | 0.000 | 3.686 eV |
| ▸ | S4 | A" | 0.000 | 3.807 eV |
| ▸ | S5 | A' | 0.006 | 4.142 eV |
| ▸ | S6 | A' | 0.016 | 4.416 eV |
| ▸ | S7 | A' | 0.092 | 4.448 eV |
| ▸ | S8 | A' | 0.139 | 4.463 eV |
| ▸ | S9 | A' | 0.273 | 4.727 eV |
| ▸ | S10 | A' | 0.057 | 4.963 eV |
| ▸ | S11 | A' | 0.395 | 5.191 eV |
| ▸ | S12 | A" | 0.000 | 5.203 eV |
| ▸ | S13 | A' | 0.001 | 5.347 eV |
| ▸ | S14 | A" | 0.000 | 5.576 eV |
| ▸ | S15 | A' | 0.257 | 5.602 eV |
| ▸ | S16 | A" | 0.000 | 5.671 eV |
| ▸ | S17 | A' | 0.663 | 5.736 eV |
| ▸ | S18 | A" | 0.000 | 5.841 eV |
| ▸ | S19 | A' | 0.390 | 5.935 eV |
| ▸ | S20 | A' | 0.123 | 6.022 eV |
| ▸ | S21 | A' | 0.039 | 6.076 eV |
| ▸ | S22 | A' | 0.108 | 6.152 eV |
| ▸ | S23 | A" | 0.000 | 6.166 eV |
| ▸ | S24 | A' | 0.014 | 6.239 eV |
| ▸ | S25 | A' | 0.167 | 6.314 eV |
| ▸ | S26 | A" | 0.000 | 6.420 eV |
| ▸ | S27 | A' | 0.380 | 6.442 eV |
| ▸ | S28 | A' | 0.183 | 6.540 eV |
| ▸ | S29 | A" | 0.000 | 6.650 eV |
| ▸ | S30 | A' | 0.369 | 6.777 eV |
| ▸ | S31 | A' | 0.033 | 6.823 eV |
| ▸ | S32 | A" | 0.000 | 6.847 eV |
| ▸ | S33 | A" | 0.000 | 6.872 eV |
| ▸ | S34 | A' | 0.079 | 6.911 eV |
| ▸ | S35 | A" | 0.000 | 6.929 eV |
| ▸ | S36 | A" | 0.000 | 6.939 eV |
| ▸ | S37 | A' | 0.010 | 6.980 eV |
| ▸ | S38 | A" | 0.001 | 6.988 eV |
| ▸ | S39 | A" | 0.001 | 6.999 eV |
| ▸ | S40 | A" | 0.000 | 7.163 eV |
| ▸ | S41 | A' | 0.000 | 7.266 eV |
| ▸ | S42 | A' | 0.059 | 7.311 eV |
| ▸ | S43 | A" | 0.001 | 7.352 eV |
| ▸ | S44 | A' | 0.094 | 7.361 eV |
| ▸ | S45 | A" | 0.004 | 7.376 eV |
| ▸ | S46 | A' | 0.081 | 7.396 eV |
| ▸ | S47 | A" | 0.000 | 7.449 eV |
| ▸ | S48 | A" | 0.000 | 7.498 eV |
| ▸ | S49 | A' | 0.141 | 7.508 eV |
| ▸ | S50 | A" | 0.000 | 7.571 eV |
| ▸ | S51 | A' | 0.048 | 7.586 eV |
| ▸ | S52 | A' | 0.022 | 7.639 eV |
| ▸ | S53 | A" | 0.001 | 7.671 eV |
| ▸ | S54 | A" | 0.000 | 7.765 eV |
| ▸ | S55 | A' | 0.054 | 7.769 eV |
| ▸ | S56 | A" | 0.000 | 7.846 eV |
| ▸ | S57 | A' | 0.302 | 7.851 eV |
| ▸ | S58 | A" | 0.001 | 7.856 eV |
| ▸ | S59 | A' | 0.436 | 7.916 eV |
| ▸ | S60 | A' | 0.201 | 7.946 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29576.38
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:04:44
Added 2026-09-10 19:33:05
Legacy ID None
System
Full Name 13H-naphtho[2,3-c]acridine-5,8,14-trione
Short Name 13h-naphtho[2,3-c]acridine-5,8,14-trione
PubChem CID 77114
Formula C21H11NO3
Mass 325.3 u
Point Group Cs
Orientation xy
Aliases
Naphth[2,3-c]acridine-5,8,14(13H)-trione
Naphtho[2,3-c]acridine-5,8,14(13H)-trione
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 |
|---|---|---|---|---|---|---|---|
| 1173 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix