TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.021 | 3.917 eV |
| ▸ | S2 | — | 0.129 | 4.023 eV |
| ▸ | S3 | — | 0.001 | 4.641 eV |
| ▸ | S4 | — | 0.087 | 4.977 eV |
| ▸ | S5 | — | 1.076 | 5.372 eV |
| ▸ | S6 | — | 0.001 | 5.579 eV |
| ▸ | S7 | — | 0.273 | 5.686 eV |
| ▸ | S8 | — | 0.168 | 5.891 eV |
| ▸ | S9 | — | 0.008 | 5.930 eV |
| ▸ | S10 | — | 0.031 | 6.027 eV |
| ▸ | S11 | — | 0.056 | 6.099 eV |
| ▸ | S12 | — | 0.009 | 6.208 eV |
| ▸ | S13 | — | 0.205 | 6.304 eV |
| ▸ | S14 | — | 0.018 | 6.428 eV |
| ▸ | S15 | — | 0.011 | 6.451 eV |
| ▸ | S16 | — | 0.197 | 6.646 eV |
| ▸ | S17 | — | 0.013 | 6.816 eV |
| ▸ | S18 | — | 0.204 | 6.907 eV |
| ▸ | S19 | — | 0.038 | 6.959 eV |
| ▸ | S20 | — | 0.018 | 7.064 eV |
| ▸ | S21 | — | 0.054 | 7.093 eV |
| ▸ | S22 | — | 0.025 | 7.117 eV |
| ▸ | S23 | — | 0.057 | 7.222 eV |
| ▸ | S24 | — | 0.202 | 7.308 eV |
| ▸ | S25 | — | 0.041 | 7.344 eV |
| ▸ | S26 | — | 0.073 | 7.366 eV |
| ▸ | S27 | — | 0.092 | 7.445 eV |
| ▸ | S28 | — | 0.016 | 7.478 eV |
| ▸ | S29 | — | 0.047 | 7.504 eV |
| ▸ | S30 | — | 0.010 | 7.587 eV |
| ▸ | S31 | — | 0.039 | 7.614 eV |
| ▸ | S32 | — | 0.144 | 7.660 eV |
| ▸ | S33 | — | 0.042 | 7.691 eV |
| ▸ | S34 | — | 0.018 | 7.810 eV |
| ▸ | S35 | — | 0.005 | 7.822 eV |
| ▸ | S36 | — | 0.002 | 7.844 eV |
| ▸ | S37 | — | 0.017 | 7.867 eV |
| ▸ | S38 | — | 0.086 | 7.928 eV |
| ▸ | S39 | — | 0.088 | 7.932 eV |
| ▸ | S40 | — | 0.020 | 7.990 eV |
| ▸ | S41 | — | 0.003 | 7.998 eV |
| ▸ | S42 | — | 0.014 | 8.054 eV |
| ▸ | S43 | — | 0.185 | 8.148 eV |
| ▸ | S44 | — | 0.021 | 8.184 eV |
| ▸ | S45 | — | 0.011 | 8.220 eV |
| ▸ | S46 | — | 0.079 | 8.239 eV |
| ▸ | S47 | — | 0.073 | 8.273 eV |
| ▸ | S48 | — | 0.054 | 8.286 eV |
| ▸ | S49 | — | 0.177 | 8.313 eV |
| ▸ | S50 | — | 0.017 | 8.350 eV |
| ▸ | S51 | — | 0.038 | 8.387 eV |
| ▸ | S52 | — | 0.016 | 8.402 eV |
| ▸ | S53 | — | 0.006 | 8.467 eV |
| ▸ | S54 | — | 0.005 | 8.479 eV |
| ▸ | S55 | — | 0.005 | 8.501 eV |
| ▸ | S56 | — | 0.022 | 8.511 eV |
| ▸ | S57 | — | 0.020 | 8.533 eV |
| ▸ | S58 | — | 0.013 | 8.587 eV |
| ▸ | S59 | — | 0.015 | 8.622 eV |
| ▸ | S60 | — | 0.020 | 8.650 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26469.66
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:22:37
Added 2026-09-10 20:44:24
Legacy ID None
System
Full Name 11-Methoxy-5-methyl-[1,3]dioxolo[4,5-b]acridin-10-one
Short Name Evoxanthin
PubChem CID 348484
Formula C16H13NO4
Mass 283.3 u
Point Group C1
Orientation xy
Aliases
1,3-Dioxolo[4,5-b]acridin-10(5H)-one, 11-methoxy-5-methyl-
11-methoxy-5-methyl-(1,3)dioxolo[4,5-b]acridin-10-one
11-methoxy-5-methyl-1,3-dioxolo[4,5-b]acridin-10(5H)-one
11-METHOXY-5-METHYL-2H,5H,10H-[1,3]DIOXOLO[4,5-B]ACRIDIN-10-ONE
11-Methoxy-5-methyl-2H-[1,3]dioxolo[4,5-b]acridin-10(5H)-one
11-Methoxy-5-methyl-[1,3]dioxolo[4,5-b]acridin-10(5H)-one
EVOXANTHINE
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 |
|---|---|---|---|---|---|---|---|
| 1518 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix