REAL SPACE
MOMENTUM SPACE (Ekin = 30 eV)
ORBITALS Orbitals Excitons
| LUMO+3 | A2 | 0 | 0.952 eV | ||
| LUMO+2 | B1 | 0 | 0.542 eV | ||
| LUMO+1 | A2 | 0 | 0.192 eV | ||
| LUMO ● | B1 | 0 | -1.261 eV | ||
| HOMO ● | B1 | 2 | -7.101 eV | ||
| HOMO-1 | A2 | 2 | -8.865 eV | ||
| HOMO-2 | A2 | 2 | -9.112 eV | ||
| HOMO-3 | B1 | 2 | -9.245 eV | ||
| HOMO-4 | B2 | 2 | -9.854 eV | ||
| HOMO-5 | A2 | 2 | -10.247 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19666.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-08-28 12:03:39
Added 2026-08-28 17:44:46
Legacy ID None
System
Full Name 4-Amino-4'-nitrobiphenyl
Short Name ANBP
PubChem CID 14593
Formula C12H10N2O2
Mass 214.2 u
Point Group C2v
Orientation yz
Aliases
(4'-NITROBIPHENYL-4-YL)AMINE
4'-NITRO(1,1'-BIPHENYL)-4-AMINE
4'-Nitro-4-biphenylamine
4'-Nitro-[1,1'-biphenyl]-4-amine
4'-Nitro[1,1'-biphenyl]-4-amine
4'-nitrobiphenyl-4-amine
4-BIPHENYLAMINE, 4'-NITRO-
4-nitro-4'-aminobiphenyl
Benzenamine, 4-(4-nitrophenyl)-
biphenyl, 4-amino-4'-nitro-
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 463 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 474 | |
| 1078 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 464 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 475 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix