TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.000 | 4.129 eV |
| ▸ | S2 | A' | 0.021 | 4.559 eV |
| ▸ | S3 | A" | 0.000 | 4.657 eV |
| ▸ | S4 | A' | 0.015 | 4.850 eV |
| ▸ | S5 | A' | 0.425 | 5.130 eV |
| ▸ | S6 | A' | 0.677 | 5.413 eV |
| ▸ | S7 | A' | 0.103 | 5.920 eV |
| ▸ | S8 | A' | 0.025 | 6.074 eV |
| ▸ | S9 | A' | 0.383 | 6.472 eV |
| ▸ | S10 | A' | 0.145 | 6.673 eV |
| ▸ | S11 | A' | 0.208 | 6.741 eV |
| ▸ | S12 | A' | 0.034 | 7.032 eV |
| ▸ | S13 | A' | 0.005 | 7.081 eV |
| ▸ | S14 | A" | 0.000 | 7.113 eV |
| ▸ | S15 | A' | 0.377 | 7.203 eV |
| ▸ | S16 | A" | 0.001 | 7.319 eV |
| ▸ | S17 | A" | 0.000 | 7.410 eV |
| ▸ | S18 | A' | 0.557 | 7.456 eV |
| ▸ | S19 | A' | 0.053 | 7.577 eV |
| ▸ | S20 | A" | 0.003 | 7.582 eV |
| ▸ | S21 | A' | 0.040 | 7.633 eV |
| ▸ | S22 | A" | 0.003 | 7.713 eV |
| ▸ | S23 | A' | 0.170 | 7.719 eV |
| ▸ | S24 | A" | 0.002 | 7.798 eV |
| ▸ | S25 | A" | 0.000 | 7.934 eV |
| ▸ | S26 | A" | 0.003 | 8.057 eV |
| ▸ | S27 | A' | 0.024 | 8.142 eV |
| ▸ | S28 | A" | 0.000 | 8.196 eV |
| ▸ | S29 | A" | 0.000 | 8.198 eV |
| ▸ | S30 | A" | 0.000 | 8.231 eV |
| ▸ | S31 | A' | 0.090 | 8.241 eV |
| ▸ | S32 | A" | 0.005 | 8.293 eV |
| ▸ | S33 | A" | 0.003 | 8.300 eV |
| ▸ | S34 | A" | 0.000 | 8.393 eV |
| ▸ | S35 | A" | 0.000 | 8.416 eV |
| ▸ | S36 | A' | 0.035 | 8.449 eV |
| ▸ | S37 | A" | 0.005 | 8.462 eV |
| ▸ | S38 | A" | 0.001 | 8.493 eV |
| ▸ | S39 | A" | 0.001 | 8.641 eV |
| ▸ | S40 | A' | 0.166 | 8.656 eV |
| ▸ | S41 | A' | 0.172 | 8.685 eV |
| ▸ | S42 | A" | 0.000 | 8.836 eV |
| ▸ | S43 | A" | 0.000 | 8.844 eV |
| ▸ | S44 | A' | 0.093 | 8.930 eV |
| ▸ | S45 | A" | 0.000 | 8.962 eV |
| ▸ | S46 | A" | 0.002 | 9.001 eV |
| ▸ | S47 | A' | 0.386 | 9.036 eV |
| ▸ | S48 | A' | 0.143 | 9.082 eV |
| ▸ | S49 | A" | 0.006 | 9.085 eV |
| ▸ | S50 | A" | 0.001 | 9.107 eV |
| ▸ | S51 | A" | 0.001 | 9.220 eV |
| ▸ | S52 | A" | 0.001 | 9.232 eV |
| ▸ | S53 | A' | 0.062 | 9.277 eV |
| ▸ | S54 | A" | 0.000 | 9.325 eV |
| ▸ | S55 | A" | 0.002 | 9.346 eV |
| ▸ | S56 | A' | 0.012 | 9.374 eV |
| ▸ | S57 | A" | 0.004 | 9.375 eV |
| ▸ | S58 | A" | 0.000 | 9.451 eV |
| ▸ | S59 | A" | 0.001 | 9.483 eV |
| ▸ | S60 | A' | 0.052 | 9.484 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20174.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:32:37
Added 2026-09-10 19:44:10
Legacy ID None
System
Full Name 2-Nitrodibenzofuran
Short Name 2-nitrodibenzofuran
PubChem CID 88729
Formula C12H7NO3
Mass 213.2 u
Point Group Cs
Orientation xy
Aliases
2-Nitrodibenzo[b,d]furan
Dibenzofuran, 2-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 |
|---|---|---|---|---|---|---|---|
| 1239 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix