REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS
| LUMO+3 | A | 0 | -0.540 eV | ||
| LUMO+2 | B | 0 | -0.646 eV | ||
| LUMO+1 | A | 0 | -0.679 eV | ||
| LUMO ● | B | 0 | -2.339 eV | ||
| HOMO ● | A | 2 | -7.231 eV | ||
| HOMO-1 | B | 2 | -8.276 eV | ||
| HOMO-2 | A | 2 | -8.742 eV | ||
| HOMO-3 | B | 2 | -9.057 eV | ||
| HOMO-4 | A | 2 | -9.198 eV | ||
| HOMO-5 | B | 2 | -9.317 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41409.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-14 07:17:53
Legacy ID None
System
Full Name 4-[(2E)-2-[1-(4-cyanophenyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]benzonitrile
Short Name CID12067384
Formula C30H16N4O2
Mass 464.5 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
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1831 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix