TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 1.410 | 3.770 eV |
| ▸ | S2 | A2 | 0.000 | 4.089 eV |
| ▸ | S3 | B2 | 0.006 | 4.449 eV |
| ▸ | S4 | B1 | 0.000 | 4.604 eV |
| ▸ | S5 | B2 | 0.021 | 4.773 eV |
| ▸ | S6 | A1 | 0.061 | 4.903 eV |
| ▸ | S7 | B2 | 0.002 | 4.996 eV |
| ▸ | S8 | A1 | 0.280 | 5.111 eV |
| ▸ | S9 | B2 | 0.000 | 5.425 eV |
| ▸ | S10 | B1 | 0.001 | 5.685 eV |
| ▸ | S11 | B2 | 0.003 | 5.837 eV |
| ▸ | S12 | A1 | 0.055 | 5.911 eV |
| ▸ | S13 | B2 | 0.154 | 6.088 eV |
| ▸ | S14 | B2 | 0.000 | 6.269 eV |
| ▸ | S15 | A1 | 0.017 | 6.299 eV |
| ▸ | S16 | A1 | 0.008 | 6.517 eV |
| ▸ | S17 | B1 | 0.001 | 6.562 eV |
| ▸ | S18 | A2 | 0.000 | 6.577 eV |
| ▸ | S19 | A2 | 0.000 | 6.631 eV |
| ▸ | S20 | A1 | 1.455 | 6.632 eV |
| ▸ | S21 | B2 | 0.008 | 6.641 eV |
| ▸ | S22 | B2 | 0.001 | 6.687 eV |
| ▸ | S23 | A1 | 0.155 | 6.736 eV |
| ▸ | S24 | B2 | 0.043 | 6.871 eV |
| ▸ | S25 | B2 | 0.144 | 7.002 eV |
| ▸ | S26 | B2 | 0.046 | 7.011 eV |
| ▸ | S27 | B1 | 0.000 | 7.021 eV |
| ▸ | S28 | A1 | 0.001 | 7.102 eV |
| ▸ | S29 | A2 | 0.000 | 7.182 eV |
| ▸ | S30 | A1 | 0.291 | 7.207 eV |
| ▸ | S31 | A2 | 0.000 | 7.214 eV |
| ▸ | S32 | B1 | 0.001 | 7.307 eV |
| ▸ | S33 | A1 | 0.001 | 7.363 eV |
| ▸ | S34 | B2 | 0.269 | 7.495 eV |
| ▸ | S35 | A1 | 0.003 | 7.501 eV |
| ▸ | S36 | A2 | 0.000 | 7.523 eV |
| ▸ | S37 | B1 | 0.001 | 7.572 eV |
| ▸ | S38 | B1 | 0.000 | 7.598 eV |
| ▸ | S39 | B1 | 0.000 | 7.634 eV |
| ▸ | S40 | A1 | 0.382 | 7.687 eV |
| ▸ | S41 | A2 | 0.000 | 7.714 eV |
| ▸ | S42 | B1 | 0.000 | 7.731 eV |
| ▸ | S43 | A2 | 0.000 | 7.751 eV |
| ▸ | S44 | B2 | 0.067 | 7.760 eV |
| ▸ | S45 | A1 | 0.000 | 7.782 eV |
| ▸ | S46 | A2 | 0.000 | 7.822 eV |
| ▸ | S47 | A1 | 0.006 | 7.873 eV |
| ▸ | S48 | A2 | 0.000 | 7.884 eV |
| ▸ | S49 | B1 | 0.000 | 7.916 eV |
| ▸ | S50 | B1 | 0.004 | 7.931 eV |
| ▸ | S51 | A1 | 0.158 | 7.940 eV |
| ▸ | S52 | B2 | 0.016 | 7.954 eV |
| ▸ | S53 | A2 | 0.000 | 7.970 eV |
| ▸ | S54 | B1 | 0.000 | 8.048 eV |
| ▸ | S55 | B2 | 0.067 | 8.066 eV |
| ▸ | S56 | A1 | 0.003 | 8.103 eV |
| ▸ | S57 | B1 | 0.015 | 8.109 eV |
| ▸ | S58 | A1 | 0.000 | 8.122 eV |
| ▸ | S59 | B1 | 0.000 | 8.155 eV |
| ▸ | S60 | A2 | 0.000 | 8.178 eV |
| ▸ | S61 | B2 | 0.007 | 8.236 eV |
| ▸ | S62 | A2 | 0.000 | 8.237 eV |
| ▸ | S63 | B1 | 0.000 | 8.257 eV |
| ▸ | S64 | A1 | 0.028 | 8.282 eV |
| ▸ | S65 | B1 | 0.008 | 8.289 eV |
| ▸ | S66 | A2 | 0.000 | 8.349 eV |
| ▸ | S67 | B1 | 0.000 | 8.406 eV |
| ▸ | S68 | B2 | 0.000 | 8.422 eV |
| ▸ | S69 | B1 | 0.002 | 8.432 eV |
| ▸ | S70 | A2 | 0.000 | 8.458 eV |
| ▸ | S71 | A2 | 0.000 | 8.518 eV |
| ▸ | S72 | B1 | 0.013 | 8.548 eV |
| ▸ | S73 | A1 | 0.001 | 8.640 eV |
| ▸ | S74 | B2 | 0.714 | 8.642 eV |
| ▸ | S75 | A2 | 0.000 | 8.686 eV |
| ▸ | S76 | B1 | 0.000 | 8.713 eV |
| ▸ | S77 | B2 | 0.002 | 8.749 eV |
| ▸ | S78 | A2 | 0.000 | 8.768 eV |
| ▸ | S79 | A2 | 0.000 | 8.805 eV |
| ▸ | S80 | A1 | 0.003 | 8.809 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25953.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-08-28 12:09:38
Added 2026-08-28 17:46:41
Legacy ID None
System
Full Name 4-Amino-4'-nitroterphenyl
Short Name ANTP
PubChem CID 17999078
Formula C18H14N2O2
Mass 290.3 u
Point Group C2v
Orientation yz
Aliases
4''-Nitro-[1,1':4',1''-terphenyl]-4-amine
4-[4-(4-nitrophenyl)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 |
|---|---|---|---|---|---|---|---|
| 1081 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix