TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.045 | 2.962 eV |
| ▸ | S2 | B | 0.353 | 3.387 eV |
| ▸ | S3 | A | 0.005 | 3.566 eV |
| ▸ | S4 | A | 0.044 | 3.887 eV |
| ▸ | S5 | A | 0.033 | 4.583 eV |
| ▸ | S6 | B | 0.479 | 4.930 eV |
| ▸ | S7 | B | 0.473 | 4.965 eV |
| ▸ | S8 | A | 0.070 | 5.214 eV |
| ▸ | S9 | B | 0.093 | 5.520 eV |
| ▸ | S10 | A | 0.003 | 5.560 eV |
| ▸ | S11 | B | 0.260 | 5.581 eV |
| ▸ | S12 | A | 0.000 | 5.725 eV |
| ▸ | S13 | B | 0.062 | 5.803 eV |
| ▸ | S14 | B | 0.011 | 6.050 eV |
| ▸ | S15 | A | 0.001 | 6.102 eV |
| ▸ | S16 | B | 0.066 | 6.452 eV |
| ▸ | S17 | A | 0.003 | 6.537 eV |
| ▸ | S18 | B | 0.089 | 6.606 eV |
| ▸ | S19 | A | 0.009 | 6.615 eV |
| ▸ | S20 | A | 0.002 | 6.671 eV |
| ▸ | S21 | B | 0.006 | 6.693 eV |
| ▸ | S22 | B | 0.024 | 6.949 eV |
| ▸ | S23 | A | 0.002 | 7.043 eV |
| ▸ | S24 | B | 0.491 | 7.094 eV |
| ▸ | S25 | B | 0.273 | 7.100 eV |
| ▸ | S26 | A | 0.003 | 7.131 eV |
| ▸ | S27 | A | 0.013 | 7.197 eV |
| ▸ | S28 | B | 0.009 | 7.223 eV |
| ▸ | S29 | B | 0.042 | 7.240 eV |
| ▸ | S30 | A | 0.003 | 7.250 eV |
| ▸ | S31 | A | 0.010 | 7.289 eV |
| ▸ | S32 | B | 0.032 | 7.341 eV |
| ▸ | S33 | A | 0.000 | 7.443 eV |
| ▸ | S34 | A | 0.060 | 7.451 eV |
| ▸ | S35 | A | 0.073 | 7.524 eV |
| ▸ | S36 | B | 0.000 | 7.552 eV |
| ▸ | S37 | B | 0.000 | 7.629 eV |
| ▸ | S38 | B | 0.006 | 7.707 eV |
| ▸ | S39 | B | 0.022 | 7.780 eV |
| ▸ | S40 | A | 0.080 | 7.801 eV |
| ▸ | S41 | A | 0.490 | 7.831 eV |
| ▸ | S42 | A | 0.196 | 7.861 eV |
| ▸ | S43 | B | 0.021 | 7.939 eV |
| ▸ | S44 | B | 0.004 | 7.971 eV |
| ▸ | S45 | A | 0.000 | 7.984 eV |
| ▸ | S46 | A | 0.160 | 7.996 eV |
| ▸ | S47 | A | 0.010 | 8.038 eV |
| ▸ | S48 | B | 0.004 | 8.039 eV |
| ▸ | S49 | B | 0.001 | 8.077 eV |
| ▸ | S50 | A | 0.165 | 8.121 eV |
| ▸ | S51 | B | 0.015 | 8.127 eV |
| ▸ | S52 | A | 0.002 | 8.172 eV |
| ▸ | S53 | B | 0.160 | 8.187 eV |
| ▸ | S54 | B | 0.204 | 8.248 eV |
| ▸ | S55 | A | 0.111 | 8.269 eV |
| ▸ | S56 | B | 0.046 | 8.270 eV |
| ▸ | S57 | A | 0.002 | 8.295 eV |
| ▸ | S58 | B | 0.117 | 8.316 eV |
| ▸ | S59 | B | 0.006 | 8.352 eV |
| ▸ | S60 | A | 0.000 | 8.378 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23816.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:02:26
Added 2026-09-10 21:07:55
Legacy ID None
System
Full Name (2Z)-1-deuterio-2-(1-deuterio-3-oxoindol-2-ylidene)indol-3-one
Short Name N,N'-di-deuteroindigo
PubChem CID 129678358
Formula C16H10N2O2
Mass 262.3 u
Point Group C2
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1620 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix