TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.039 | 2.834 eV |
| ▸ | S2 | B | 0.247 | 3.372 eV |
| ▸ | S3 | A | 0.001 | 3.456 eV |
| ▸ | S4 | A | 0.017 | 3.859 eV |
| ▸ | S5 | B | 0.219 | 4.457 eV |
| ▸ | S6 | A | 0.251 | 4.502 eV |
| ▸ | S7 | B | 0.113 | 4.629 eV |
| ▸ | S8 | A | 0.017 | 4.690 eV |
| ▸ | S9 | A | 0.018 | 4.695 eV |
| ▸ | S10 | B | 0.083 | 4.817 eV |
| ▸ | S11 | B | 0.112 | 4.878 eV |
| ▸ | S12 | A | 0.026 | 5.105 eV |
| ▸ | S13 | B | 0.031 | 5.240 eV |
| ▸ | S14 | A | 0.019 | 5.241 eV |
| ▸ | S15 | A | 0.005 | 5.296 eV |
| ▸ | S16 | B | 0.028 | 5.366 eV |
| ▸ | S17 | B | 0.409 | 5.427 eV |
| ▸ | S18 | A | 0.014 | 5.462 eV |
| ▸ | S19 | B | 0.132 | 5.475 eV |
| ▸ | S20 | A | 0.003 | 5.497 eV |
| ▸ | S21 | B | 0.004 | 5.589 eV |
| ▸ | S22 | A | 0.015 | 5.631 eV |
| ▸ | S23 | B | 0.073 | 5.719 eV |
| ▸ | S24 | A | 0.110 | 5.731 eV |
| ▸ | S25 | B | 0.002 | 5.852 eV |
| ▸ | S26 | A | 0.018 | 5.874 eV |
| ▸ | S27 | B | 0.019 | 5.899 eV |
| ▸ | S28 | A | 0.052 | 5.909 eV |
| ▸ | S29 | B | 0.016 | 5.976 eV |
| ▸ | S30 | A | 0.005 | 5.985 eV |
| ▸ | S31 | A | 0.031 | 6.045 eV |
| ▸ | S32 | B | 0.006 | 6.100 eV |
| ▸ | S33 | A | 0.044 | 6.156 eV |
| ▸ | S34 | B | 0.076 | 6.227 eV |
| ▸ | S35 | B | 0.052 | 6.296 eV |
| ▸ | S36 | B | 0.148 | 6.335 eV |
| ▸ | S37 | A | 0.003 | 6.342 eV |
| ▸ | S38 | B | 0.076 | 6.412 eV |
| ▸ | S39 | A | 0.005 | 6.495 eV |
| ▸ | S40 | B | 0.013 | 6.529 eV |
| ▸ | S41 | A | 0.189 | 6.604 eV |
| ▸ | S42 | B | 0.008 | 6.619 eV |
| ▸ | S43 | A | 0.032 | 6.652 eV |
| ▸ | S44 | B | 0.087 | 6.685 eV |
| ▸ | S45 | A | 0.069 | 6.760 eV |
| ▸ | S46 | A | 0.006 | 6.785 eV |
| ▸ | S47 | B | 0.014 | 6.788 eV |
| ▸ | S48 | A | 0.068 | 6.817 eV |
| ▸ | S49 | B | 0.109 | 6.824 eV |
| ▸ | S50 | A | 0.081 | 6.857 eV |
| ▸ | S51 | B | 0.132 | 6.872 eV |
| ▸ | S52 | A | 0.065 | 6.879 eV |
| ▸ | S53 | B | 0.007 | 6.922 eV |
| ▸ | S54 | B | 0.112 | 6.956 eV |
| ▸ | S55 | A | 0.146 | 6.957 eV |
| ▸ | S56 | A | 0.028 | 6.982 eV |
| ▸ | S57 | B | 0.029 | 6.998 eV |
| ▸ | S58 | B | 0.011 | 7.018 eV |
| ▸ | S59 | B | 0.033 | 7.042 eV |
| ▸ | S60 | A | 0.007 | 7.047 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -42557.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:14:46
Added 2026-09-14 07:20:47
Legacy ID None
System
Full Name (2Z)-1-benzoyl-2-(1-benzoyl-3-oxoindol-2-ylidene)indol-3-one
Short Name CID12510520
PubChem CID 12510520
Formula C30H18N2O4
Mass 470.5 u
Point Group C2
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 |
|---|---|---|---|---|---|---|---|
| 1836 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix