TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.023 | 4.002 eV |
| ▸ | S2 | — | 0.114 | 4.082 eV |
| ▸ | S3 | — | 0.001 | 4.669 eV |
| ▸ | S4 | — | 0.129 | 5.056 eV |
| ▸ | S5 | — | 1.143 | 5.471 eV |
| ▸ | S6 | — | 0.007 | 5.676 eV |
| ▸ | S7 | — | 0.182 | 5.754 eV |
| ▸ | S8 | — | 0.002 | 5.779 eV |
| ▸ | S9 | — | 0.192 | 5.878 eV |
| ▸ | S10 | — | 0.011 | 5.949 eV |
| ▸ | S11 | — | 0.033 | 6.091 eV |
| ▸ | S12 | — | 0.052 | 6.139 eV |
| ▸ | S13 | — | 0.257 | 6.319 eV |
| ▸ | S14 | — | 0.025 | 6.392 eV |
| ▸ | S15 | — | 0.005 | 6.500 eV |
| ▸ | S16 | — | 0.222 | 6.715 eV |
| ▸ | S17 | — | 0.030 | 6.804 eV |
| ▸ | S18 | — | 0.216 | 6.968 eV |
| ▸ | S19 | — | 0.001 | 7.032 eV |
| ▸ | S20 | — | 0.030 | 7.086 eV |
| ▸ | S21 | — | 0.042 | 7.132 eV |
| ▸ | S22 | — | 0.044 | 7.150 eV |
| ▸ | S23 | — | 0.026 | 7.201 eV |
| ▸ | S24 | — | 0.008 | 7.241 eV |
| ▸ | S25 | — | 0.080 | 7.304 eV |
| ▸ | S26 | — | 0.275 | 7.436 eV |
| ▸ | S27 | — | 0.003 | 7.490 eV |
| ▸ | S28 | — | 0.005 | 7.498 eV |
| ▸ | S29 | — | 0.116 | 7.539 eV |
| ▸ | S30 | — | 0.037 | 7.573 eV |
| ▸ | S31 | — | 0.045 | 7.649 eV |
| ▸ | S32 | — | 0.074 | 7.689 eV |
| ▸ | S33 | — | 0.018 | 7.713 eV |
| ▸ | S34 | — | 0.013 | 7.754 eV |
| ▸ | S35 | — | 0.003 | 7.778 eV |
| ▸ | S36 | — | 0.070 | 7.819 eV |
| ▸ | S37 | — | 0.004 | 7.856 eV |
| ▸ | S38 | — | 0.003 | 7.911 eV |
| ▸ | S39 | — | 0.087 | 7.959 eV |
| ▸ | S40 | — | 0.009 | 8.030 eV |
| ▸ | S41 | — | 0.029 | 8.058 eV |
| ▸ | S42 | — | 0.008 | 8.073 eV |
| ▸ | S43 | — | 0.004 | 8.137 eV |
| ▸ | S44 | — | 0.017 | 8.178 eV |
| ▸ | S45 | — | 0.400 | 8.273 eV |
| ▸ | S46 | — | 0.072 | 8.306 eV |
| ▸ | S47 | — | 0.004 | 8.331 eV |
| ▸ | S48 | — | 0.015 | 8.347 eV |
| ▸ | S49 | — | 0.035 | 8.406 eV |
| ▸ | S50 | — | 0.004 | 8.422 eV |
| ▸ | S51 | — | 0.032 | 8.453 eV |
| ▸ | S52 | — | 0.024 | 8.467 eV |
| ▸ | S53 | — | 0.061 | 8.475 eV |
| ▸ | S54 | — | 0.006 | 8.516 eV |
| ▸ | S55 | — | 0.001 | 8.536 eV |
| ▸ | S56 | — | 0.004 | 8.594 eV |
| ▸ | S57 | — | 0.005 | 8.617 eV |
| ▸ | S58 | — | 0.037 | 8.699 eV |
| ▸ | S59 | — | 0.005 | 8.747 eV |
| ▸ | S60 | — | 0.027 | 8.763 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25400.48
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:02:49
Added 2026-09-10 21:23:00
Legacy ID None
System
Full Name 11-Methoxy-5H-[1,3]dioxolo[4,5-b]acridin-10-one
Short Name evoxanthidine
PubChem CID 442899
Formula C15H11NO4
Mass 269.3 u
Point Group C1
Orientation xy
Aliases
1,3-Dioxolo[4,5-b]acridin-10(5H)-one, 11-methoxy-
11-Methoxy-2H-[1,3]dioxolo[4,5-b]acridin-10(5H)-one
AC1L9DLT
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 |
|---|---|---|---|---|---|---|---|
| 1678 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix