TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.015 | 4.049 eV |
| ▸ | S2 | — | 0.194 | 4.222 eV |
| ▸ | S3 | — | 0.124 | 4.414 eV |
| ▸ | S4 | — | 0.001 | 4.615 eV |
| ▸ | S5 | — | 0.037 | 5.256 eV |
| ▸ | S6 | — | 0.116 | 5.524 eV |
| ▸ | S7 | — | 0.183 | 5.691 eV |
| ▸ | S8 | — | 0.107 | 6.070 eV |
| ▸ | S9 | — | 0.043 | 6.341 eV |
| ▸ | S10 | — | 0.047 | 6.635 eV |
| ▸ | S11 | — | 0.885 | 6.713 eV |
| ▸ | S12 | — | 0.440 | 6.876 eV |
| ▸ | S13 | — | 0.268 | 6.987 eV |
| ▸ | S14 | — | 0.102 | 7.017 eV |
| ▸ | S15 | — | 0.135 | 7.119 eV |
| ▸ | S16 | — | 0.018 | 7.280 eV |
| ▸ | S17 | — | 0.121 | 7.370 eV |
| ▸ | S18 | — | 0.054 | 7.390 eV |
| ▸ | S19 | — | 0.008 | 7.436 eV |
| ▸ | S20 | — | 0.001 | 7.671 eV |
| ▸ | S21 | — | 0.002 | 7.794 eV |
| ▸ | S22 | — | 0.001 | 7.820 eV |
| ▸ | S23 | — | 0.001 | 7.828 eV |
| ▸ | S24 | — | 0.009 | 7.855 eV |
| ▸ | S25 | — | 0.002 | 7.933 eV |
| ▸ | S26 | — | 0.140 | 7.948 eV |
| ▸ | S27 | — | 0.115 | 8.019 eV |
| ▸ | S28 | — | 0.076 | 8.033 eV |
| ▸ | S29 | — | 0.003 | 8.070 eV |
| ▸ | S30 | — | 0.007 | 8.078 eV |
| ▸ | S31 | — | 0.035 | 8.122 eV |
| ▸ | S32 | — | 0.045 | 8.132 eV |
| ▸ | S33 | — | 0.006 | 8.156 eV |
| ▸ | S34 | — | 0.002 | 8.256 eV |
| ▸ | S35 | — | 0.012 | 8.324 eV |
| ▸ | S36 | — | 0.015 | 8.385 eV |
| ▸ | S37 | — | 0.048 | 8.492 eV |
| ▸ | S38 | — | 0.004 | 8.507 eV |
| ▸ | S39 | — | 0.092 | 8.566 eV |
| ▸ | S40 | — | 0.020 | 8.610 eV |
| ▸ | S41 | — | 0.010 | 8.647 eV |
| ▸ | S42 | — | 0.362 | 8.798 eV |
| ▸ | S43 | — | 0.029 | 8.855 eV |
| ▸ | S44 | — | 0.049 | 8.863 eV |
| ▸ | S45 | — | 0.391 | 8.901 eV |
| ▸ | S46 | — | 0.012 | 8.945 eV |
| ▸ | S47 | — | 0.003 | 8.955 eV |
| ▸ | S48 | — | 0.004 | 8.992 eV |
| ▸ | S49 | — | 0.093 | 9.003 eV |
| ▸ | S50 | — | 0.006 | 9.083 eV |
| ▸ | S51 | — | 0.003 | 9.117 eV |
| ▸ | S52 | — | 0.005 | 9.133 eV |
| ▸ | S53 | — | 0.006 | 9.174 eV |
| ▸ | S54 | — | 0.085 | 9.192 eV |
| ▸ | S55 | — | 0.025 | 9.257 eV |
| ▸ | S56 | — | 0.014 | 9.349 eV |
| ▸ | S57 | — | 0.003 | 9.369 eV |
| ▸ | S58 | — | 0.021 | 9.387 eV |
| ▸ | S59 | — | 0.003 | 9.394 eV |
| ▸ | S60 | — | 0.006 | 9.446 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20174.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:52:16
Added 2026-09-10 19:29:36
Legacy ID None
System
Full Name 1-Nitrodibenzofuran
Short Name 1-nitrodibenzofuran
PubChem CID 150753
Formula C12H7NO3
Mass 213.2 u
Point Group C1
Orientation xy
Aliases
1-nitrodibenzo[b,d]furan
Dibenzofuran, 1-nitro-
nitrodibenzofuran
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 |
|---|---|---|---|---|---|---|---|
| 1157 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix