TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 1.968 | 3.670 eV |
| ▸ | S2 | A2 | 0.000 | 4.087 eV |
| ▸ | S3 | B2 | 0.006 | 4.421 eV |
| ▸ | S4 | A1 | 0.041 | 4.544 eV |
| ▸ | S5 | B1 | 0.000 | 4.599 eV |
| ▸ | S6 | B2 | 0.003 | 4.656 eV |
| ▸ | S7 | A1 | 0.404 | 4.738 eV |
| ▸ | S8 | B2 | 0.026 | 4.879 eV |
| ▸ | S9 | B2 | 0.004 | 5.040 eV |
| ▸ | S10 | A1 | 0.044 | 5.389 eV |
| ▸ | S11 | B2 | 0.001 | 5.401 eV |
| ▸ | S12 | B1 | 0.001 | 5.645 eV |
| ▸ | S13 | B2 | 0.001 | 5.702 eV |
| ▸ | S14 | A1 | 0.001 | 5.759 eV |
| ▸ | S15 | A1 | 0.024 | 5.886 eV |
| ▸ | S16 | B2 | 0.001 | 6.013 eV |
| ▸ | S17 | B2 | 0.002 | 6.035 eV |
| ▸ | S18 | A1 | 0.001 | 6.124 eV |
| ▸ | S19 | B2 | 0.161 | 6.169 eV |
| ▸ | S20 | B2 | 0.003 | 6.342 eV |
| ▸ | S21 | B2 | 0.002 | 6.413 eV |
| ▸ | S22 | B1 | 0.001 | 6.514 eV |
| ▸ | S23 | A1 | 2.011 | 6.522 eV |
| ▸ | S24 | A2 | 0.000 | 6.538 eV |
| ▸ | S25 | A2 | 0.000 | 6.566 eV |
| ▸ | S26 | A1 | 0.000 | 6.594 eV |
| ▸ | S27 | B2 | 0.011 | 6.598 eV |
| ▸ | S28 | B2 | 0.000 | 6.686 eV |
| ▸ | S29 | A1 | 0.004 | 6.749 eV |
| ▸ | S30 | B2 | 0.197 | 6.811 eV |
| ▸ | S31 | B1 | 0.000 | 6.855 eV |
| ▸ | S32 | B2 | 0.005 | 6.856 eV |
| ▸ | S33 | A1 | 0.001 | 6.869 eV |
| ▸ | S34 | A1 | 0.000 | 6.926 eV |
| ▸ | S35 | A2 | 0.000 | 6.938 eV |
| ▸ | S36 | B2 | 0.035 | 6.952 eV |
| ▸ | S37 | A1 | 0.346 | 7.093 eV |
| ▸ | S38 | A2 | 0.000 | 7.116 eV |
| ▸ | S39 | A1 | 0.183 | 7.146 eV |
| ▸ | S40 | B2 | 0.043 | 7.166 eV |
| ▸ | S41 | B1 | 0.001 | 7.209 eV |
| ▸ | S42 | A1 | 0.067 | 7.216 eV |
| ▸ | S43 | B1 | 0.000 | 7.227 eV |
| ▸ | S44 | A1 | 0.030 | 7.270 eV |
| ▸ | S45 | B2 | 0.183 | 7.288 eV |
| ▸ | S46 | A2 | 0.000 | 7.379 eV |
| ▸ | S47 | B2 | 0.001 | 7.425 eV |
| ▸ | S48 | A1 | 0.011 | 7.442 eV |
| ▸ | S49 | A2 | 0.000 | 7.459 eV |
| ▸ | S50 | A2 | 0.000 | 7.462 eV |
| ▸ | S51 | B1 | 0.000 | 7.545 eV |
| ▸ | S52 | B1 | 0.000 | 7.548 eV |
| ▸ | S53 | A1 | 0.001 | 7.575 eV |
| ▸ | S54 | B2 | 0.074 | 7.586 eV |
| ▸ | S55 | B1 | 0.000 | 7.595 eV |
| ▸ | S56 | B1 | 0.001 | 7.660 eV |
| ▸ | S57 | A1 | 0.215 | 7.663 eV |
| ▸ | S58 | B2 | 0.080 | 7.688 eV |
| ▸ | S59 | A2 | 0.000 | 7.720 eV |
| ▸ | S60 | B2 | 0.072 | 7.725 eV |
| ▸ | S61 | B1 | 0.000 | 7.750 eV |
| ▸ | S62 | A1 | 0.090 | 7.758 eV |
| ▸ | S63 | B1 | 0.000 | 7.762 eV |
| ▸ | S64 | A1 | 0.075 | 7.773 eV |
| ▸ | S65 | A2 | 0.000 | 7.810 eV |
| ▸ | S66 | A2 | 0.000 | 7.840 eV |
| ▸ | S67 | A1 | 0.089 | 7.878 eV |
| ▸ | S68 | B1 | 0.002 | 7.885 eV |
| ▸ | S69 | B2 | 0.038 | 7.904 eV |
| ▸ | S70 | A2 | 0.000 | 7.941 eV |
| ▸ | S71 | A2 | 0.000 | 7.958 eV |
| ▸ | S72 | B1 | 0.003 | 7.979 eV |
| ▸ | S73 | B1 | 0.001 | 7.995 eV |
| ▸ | S74 | A1 | 0.019 | 8.000 eV |
| ▸ | S75 | B1 | 0.001 | 8.021 eV |
| ▸ | S76 | A1 | 0.049 | 8.035 eV |
| ▸ | S77 | A2 | 0.000 | 8.056 eV |
| ▸ | S78 | B1 | 0.018 | 8.105 eV |
| ▸ | S79 | A1 | 0.000 | 8.109 eV |
| ▸ | S80 | A1 | 0.003 | 8.128 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32239.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-08-28 11:58:32
Added 2026-08-28 17:46:09
Legacy ID None
System
Full Name 4-Amino-4'-nitroquaterphenyl
Short Name ANQP
PubChem CID 85579941
Formula C24H18N2O2
Mass 366.4 u
Point Group C2v
Orientation yz
Aliases 4-[4-[4-(4-Nitrophenyl)phenyl]phenyl]aniline
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 |
|---|---|---|---|---|---|---|---|
| 424 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 434 | |
| 1065 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 1068 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 1080 | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix