TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.239 | 2.593 eV |
| ▸ | S2 | — | 0.085 | 3.225 eV |
| ▸ | S3 | — | 0.000 | 3.299 eV |
| ▸ | S4 | — | 0.000 | 3.643 eV |
| ▸ | S5 | — | 0.023 | 4.210 eV |
| ▸ | S6 | — | 0.200 | 4.384 eV |
| ▸ | S7 | — | 0.003 | 4.497 eV |
| ▸ | S8 | — | 0.145 | 4.683 eV |
| ▸ | S9 | — | 0.028 | 4.753 eV |
| ▸ | S10 | — | 0.000 | 4.808 eV |
| ▸ | S11 | — | 0.164 | 4.846 eV |
| ▸ | S12 | — | 0.016 | 4.900 eV |
| ▸ | S13 | — | 0.025 | 5.021 eV |
| ▸ | S14 | — | 0.532 | 5.032 eV |
| ▸ | S15 | — | 0.071 | 5.065 eV |
| ▸ | S16 | — | 0.001 | 5.090 eV |
| ▸ | S17 | — | 0.272 | 5.274 eV |
| ▸ | S18 | — | 0.037 | 5.526 eV |
| ▸ | S19 | — | 0.025 | 5.596 eV |
| ▸ | S20 | — | 0.065 | 5.603 eV |
| ▸ | S21 | — | 0.002 | 5.662 eV |
| ▸ | S22 | — | 0.000 | 5.707 eV |
| ▸ | S23 | — | 0.019 | 5.938 eV |
| ▸ | S24 | — | 0.007 | 6.027 eV |
| ▸ | S25 | — | 0.217 | 6.119 eV |
| ▸ | S26 | — | 0.084 | 6.215 eV |
| ▸ | S27 | — | 0.003 | 6.235 eV |
| ▸ | S28 | — | 0.006 | 6.293 eV |
| ▸ | S29 | — | 0.031 | 6.359 eV |
| ▸ | S30 | — | 0.002 | 6.451 eV |
| ▸ | S31 | — | 0.020 | 6.500 eV |
| ▸ | S32 | — | 0.003 | 6.528 eV |
| ▸ | S33 | — | 0.036 | 6.618 eV |
| ▸ | S34 | — | 0.090 | 6.651 eV |
| ▸ | S35 | — | 0.016 | 6.656 eV |
| ▸ | S36 | — | 0.028 | 6.679 eV |
| ▸ | S37 | — | 0.008 | 6.685 eV |
| ▸ | S38 | — | 0.013 | 6.725 eV |
| ▸ | S39 | — | 0.006 | 6.739 eV |
| ▸ | S40 | — | 0.050 | 6.775 eV |
| ▸ | S41 | — | 0.113 | 6.827 eV |
| ▸ | S42 | — | 0.022 | 6.858 eV |
| ▸ | S43 | — | 0.031 | 6.895 eV |
| ▸ | S44 | — | 0.028 | 6.945 eV |
| ▸ | S45 | — | 0.005 | 6.966 eV |
| ▸ | S46 | — | 0.054 | 6.975 eV |
| ▸ | S47 | — | 0.111 | 6.979 eV |
| ▸ | S48 | — | 0.008 | 7.013 eV |
| ▸ | S49 | — | 0.561 | 7.039 eV |
| ▸ | S50 | — | 0.027 | 7.049 eV |
| ▸ | S51 | — | 0.008 | 7.073 eV |
| ▸ | S52 | — | 0.436 | 7.086 eV |
| ▸ | S53 | — | 0.061 | 7.096 eV |
| ▸ | S54 | — | 0.249 | 7.138 eV |
| ▸ | S55 | — | 0.001 | 7.149 eV |
| ▸ | S56 | — | 0.059 | 7.176 eV |
| ▸ | S57 | — | 0.260 | 7.218 eV |
| ▸ | S58 | — | 0.006 | 7.233 eV |
| ▸ | S59 | — | 0.078 | 7.266 eV |
| ▸ | S60 | — | 0.092 | 7.269 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -38528.30
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 22:24:05
Added 2026-09-14 07:51:07
Legacy ID None
System
Full Name (2E)-1-(4-methylphenyl)-2-[1-(4-methylphenyl)-3-oxoindol-2-ylidene]indol-3-one
Short Name CID178001741
PubChem CID 178001741
Formula C30H22N2O2
Mass 442.5 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1895 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix