TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.086 eV |
| ▸ | S2 | A' | 0.049 | 4.438 eV |
| ▸ | S3 | A' | 0.659 | 4.552 eV |
| ▸ | S4 | A" | 0.000 | 4.610 eV |
| ▸ | S5 | A' | 0.028 | 5.242 eV |
| ▸ | S6 | A' | 0.038 | 5.797 eV |
| ▸ | S7 | A' | 0.040 | 5.952 eV |
| ▸ | S8 | A' | 0.483 | 6.239 eV |
| ▸ | S9 | A' | 0.058 | 6.349 eV |
| ▸ | S10 | A' | 0.034 | 6.512 eV |
| ▸ | S11 | A' | 0.632 | 6.781 eV |
| ▸ | S12 | A' | 0.179 | 6.889 eV |
| ▸ | S13 | A' | 0.204 | 7.126 eV |
| ▸ | S14 | A" | 0.001 | 7.162 eV |
| ▸ | S15 | A' | 0.136 | 7.186 eV |
| ▸ | S16 | A" | 0.000 | 7.350 eV |
| ▸ | S17 | A' | 0.292 | 7.394 eV |
| ▸ | S18 | A" | 0.000 | 7.460 eV |
| ▸ | S19 | A' | 0.337 | 7.623 eV |
| ▸ | S20 | A" | 0.000 | 7.679 eV |
| ▸ | S21 | A" | 0.006 | 7.696 eV |
| ▸ | S22 | A" | 0.000 | 7.755 eV |
| ▸ | S23 | A' | 0.005 | 7.856 eV |
| ▸ | S24 | A' | 0.152 | 8.004 eV |
| ▸ | S25 | A" | 0.000 | 8.030 eV |
| ▸ | S26 | A" | 0.000 | 8.037 eV |
| ▸ | S27 | A" | 0.005 | 8.084 eV |
| ▸ | S28 | A" | 0.000 | 8.096 eV |
| ▸ | S29 | A' | 0.006 | 8.114 eV |
| ▸ | S30 | A" | 0.005 | 8.210 eV |
| ▸ | S31 | A' | 0.148 | 8.220 eV |
| ▸ | S32 | A" | 0.001 | 8.230 eV |
| ▸ | S33 | A' | 0.009 | 8.270 eV |
| ▸ | S34 | A" | 0.002 | 8.285 eV |
| ▸ | S35 | A" | 0.000 | 8.311 eV |
| ▸ | S36 | A' | 0.039 | 8.403 eV |
| ▸ | S37 | A" | 0.002 | 8.465 eV |
| ▸ | S38 | A" | 0.000 | 8.497 eV |
| ▸ | S39 | A" | 0.002 | 8.552 eV |
| ▸ | S40 | A" | 0.000 | 8.599 eV |
| ▸ | S41 | A' | 0.009 | 8.625 eV |
| ▸ | S42 | A' | 0.050 | 8.729 eV |
| ▸ | S43 | A' | 0.027 | 8.816 eV |
| ▸ | S44 | A" | 0.001 | 8.852 eV |
| ▸ | S45 | A" | 0.000 | 8.882 eV |
| ▸ | S46 | A" | 0.004 | 8.979 eV |
| ▸ | S47 | A" | 0.001 | 8.996 eV |
| ▸ | S48 | A" | 0.005 | 9.037 eV |
| ▸ | S49 | A' | 0.836 | 9.057 eV |
| ▸ | S50 | A" | 0.000 | 9.062 eV |
| ▸ | S51 | A" | 0.000 | 9.091 eV |
| ▸ | S52 | A" | 0.001 | 9.163 eV |
| ▸ | S53 | A" | 0.009 | 9.247 eV |
| ▸ | S54 | A" | 0.002 | 9.357 eV |
| ▸ | S55 | A" | 0.001 | 9.388 eV |
| ▸ | S56 | A" | 0.000 | 9.429 eV |
| ▸ | S57 | A" | 0.000 | 9.460 eV |
| ▸ | S58 | A" | 0.000 | 9.492 eV |
| ▸ | S59 | A" | 0.001 | 9.557 eV |
| ▸ | S60 | A' | 0.045 | 9.567 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20174.86
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:39:03
Added 2026-09-10 19:59:30
Legacy ID None
System
Full Name 3-Nitrodibenzofuran
Short Name 3-nitrodibenzofuran
PubChem CID 72897
Formula C12H7NO3
Mass 213.2 u
Point Group Cs
Orientation xy
Aliases
3-Nitrodibenzo[b,d]furan
Dibenzofuran, 3-nitro-
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 |
|---|---|---|---|---|---|---|---|
| 1320 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix