TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 1.997 | 3.570 eV |
| ▸ | S2 | A2 | 0.000 | 3.991 eV |
| ▸ | S3 | B2 | 0.005 | 4.375 eV |
| ▸ | S4 | A1 | 0.053 | 4.459 eV |
| ▸ | S5 | B1 | 0.000 | 4.499 eV |
| ▸ | S6 | B2 | 0.003 | 4.602 eV |
| ▸ | S7 | A1 | 0.400 | 4.643 eV |
| ▸ | S8 | B2 | 0.028 | 4.815 eV |
| ▸ | S9 | B2 | 0.003 | 4.976 eV |
| ▸ | S10 | A1 | 0.044 | 5.310 eV |
| ▸ | S11 | B2 | 0.001 | 5.337 eV |
| ▸ | S12 | B1 | 0.001 | 5.633 eV |
| ▸ | S13 | B2 | 0.000 | 5.635 eV |
| ▸ | S14 | A1 | 0.001 | 5.664 eV |
| ▸ | S15 | A1 | 0.026 | 5.791 eV |
| ▸ | S16 | B2 | 0.002 | 5.944 eV |
| ▸ | S17 | B2 | 0.001 | 5.989 eV |
| ▸ | S18 | A1 | 0.002 | 6.056 eV |
| ▸ | S19 | B2 | 0.155 | 6.095 eV |
| ▸ | S20 | B2 | 0.005 | 6.288 eV |
| ▸ | S21 | B2 | 0.001 | 6.348 eV |
| ▸ | S22 | A2 | 0.000 | 6.488 eV |
| ▸ | S23 | B1 | 0.001 | 6.491 eV |
| ▸ | S24 | A1 | 1.984 | 6.504 eV |
| ▸ | S25 | A1 | 0.019 | 6.513 eV |
| ▸ | S26 | A2 | 0.000 | 6.529 eV |
| ▸ | S27 | B2 | 0.012 | 6.532 eV |
| ▸ | S28 | B2 | 0.000 | 6.609 eV |
| ▸ | S29 | A1 | 0.002 | 6.687 eV |
| ▸ | S30 | B2 | 0.212 | 6.741 eV |
| ▸ | S31 | B2 | 0.005 | 6.766 eV |
| ▸ | S32 | A1 | 0.005 | 6.788 eV |
| ▸ | S33 | B1 | 0.000 | 6.823 eV |
| ▸ | S34 | A2 | 0.000 | 6.861 eV |
| ▸ | S35 | A1 | 0.000 | 6.886 eV |
| ▸ | S36 | B2 | 0.036 | 6.890 eV |
| ▸ | S37 | A1 | 0.201 | 7.012 eV |
| ▸ | S38 | A2 | 0.000 | 7.087 eV |
| ▸ | S39 | A1 | 0.349 | 7.114 eV |
| ▸ | S40 | B2 | 0.059 | 7.121 eV |
| ▸ | S41 | A1 | 0.044 | 7.171 eV |
| ▸ | S42 | B1 | 0.001 | 7.178 eV |
| ▸ | S43 | B1 | 0.000 | 7.203 eV |
| ▸ | S44 | B2 | 0.164 | 7.232 eV |
| ▸ | S45 | A1 | 0.027 | 7.244 eV |
| ▸ | S46 | A2 | 0.000 | 7.304 eV |
| ▸ | S47 | B2 | 0.000 | 7.355 eV |
| ▸ | S48 | A2 | 0.000 | 7.386 eV |
| ▸ | S49 | A1 | 0.003 | 7.400 eV |
| ▸ | S50 | A2 | 0.000 | 7.426 eV |
| ▸ | S51 | A1 | 0.000 | 7.481 eV |
| ▸ | S52 | B1 | 0.000 | 7.509 eV |
| ▸ | S53 | B1 | 0.000 | 7.524 eV |
| ▸ | S54 | B2 | 0.067 | 7.534 eV |
| ▸ | S55 | B1 | 0.000 | 7.574 eV |
| ▸ | S56 | B2 | 0.062 | 7.617 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32240.16
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-21 13:59:30
Added 2026-08-22 08:30:06
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 zy
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