TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.761 | 3.322 eV |
| ▸ | S2 | A" | 0.001 | 3.674 eV |
| ▸ | S3 | A' | 0.011 | 3.750 eV |
| ▸ | S4 | A' | 0.057 | 4.041 eV |
| ▸ | S5 | A' | 0.014 | 4.367 eV |
| ▸ | S6 | A" | 0.000 | 4.654 eV |
| ▸ | S7 | A' | 0.283 | 4.682 eV |
| ▸ | S8 | A' | 0.091 | 4.900 eV |
| ▸ | S9 | A' | 0.096 | 5.179 eV |
| ▸ | S10 | A' | 0.387 | 5.702 eV |
| ▸ | S11 | A' | 0.035 | 5.851 eV |
| ▸ | S12 | A' | 0.018 | 6.054 eV |
| ▸ | S13 | A" | 0.000 | 6.104 eV |
| ▸ | S14 | A' | 0.016 | 6.143 eV |
| ▸ | S15 | A" | 0.000 | 6.224 eV |
| ▸ | S16 | A" | 0.000 | 6.264 eV |
| ▸ | S17 | A' | 0.020 | 6.284 eV |
| ▸ | S18 | A' | 0.145 | 6.337 eV |
| ▸ | S19 | A" | 0.002 | 6.464 eV |
| ▸ | S20 | A' | 0.016 | 6.631 eV |
| ▸ | S21 | A' | 0.060 | 6.693 eV |
| ▸ | S22 | A" | 0.002 | 6.704 eV |
| ▸ | S23 | A" | 0.000 | 6.725 eV |
| ▸ | S24 | A' | 0.172 | 6.817 eV |
| ▸ | S25 | A" | 0.004 | 6.851 eV |
| ▸ | S26 | A' | 0.146 | 6.880 eV |
| ▸ | S27 | A" | 0.000 | 7.066 eV |
| ▸ | S28 | A' | 0.056 | 7.073 eV |
| ▸ | S29 | A" | 0.003 | 7.077 eV |
| ▸ | S30 | A" | 0.001 | 7.169 eV |
| ▸ | S31 | A" | 0.000 | 7.212 eV |
| ▸ | S32 | A' | 0.014 | 7.293 eV |
| ▸ | S33 | A" | 0.000 | 7.295 eV |
| ▸ | S34 | A' | 0.010 | 7.303 eV |
| ▸ | S35 | A" | 0.000 | 7.331 eV |
| ▸ | S36 | A" | 0.000 | 7.391 eV |
| ▸ | S37 | A' | 0.218 | 7.395 eV |
| ▸ | S38 | A" | 0.006 | 7.410 eV |
| ▸ | S39 | A' | 0.250 | 7.440 eV |
| ▸ | S40 | A" | 0.004 | 7.475 eV |
| ▸ | S41 | A" | 0.001 | 7.521 eV |
| ▸ | S42 | A" | 0.000 | 7.571 eV |
| ▸ | S43 | A" | 0.002 | 7.596 eV |
| ▸ | S44 | A' | 0.474 | 7.602 eV |
| ▸ | S45 | A" | 0.000 | 7.638 eV |
| ▸ | S46 | A' | 0.068 | 7.698 eV |
| ▸ | S47 | A" | 0.001 | 7.707 eV |
| ▸ | S48 | A" | 0.007 | 7.743 eV |
| ▸ | S49 | A" | 0.004 | 7.774 eV |
| ▸ | S50 | A' | 0.100 | 7.802 eV |
| ▸ | S51 | A" | 0.002 | 7.862 eV |
| ▸ | S52 | A" | 0.004 | 7.927 eV |
| ▸ | S53 | A' | 0.493 | 7.963 eV |
| ▸ | S54 | A' | 0.060 | 7.971 eV |
| ▸ | S55 | A" | 0.000 | 8.026 eV |
| ▸ | S56 | A" | 0.002 | 8.054 eV |
| ▸ | S57 | A" | 0.001 | 8.068 eV |
| ▸ | S58 | A" | 0.000 | 8.079 eV |
| ▸ | S59 | A' | 0.214 | 8.089 eV |
| ▸ | S60 | A' | 0.289 | 8.127 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -90135.17
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:42:04
Added 2026-09-10 20:41:59
Legacy ID None
System
Full Name 7,7-Difluoro-12-selena-6-aza-8-azonia-7-boranuidapentacyclo[9.7.1.0^{2,6}.0^{8,19}.0^{13,18}]nonadeca-1(19),2,4,8,10,13,15,17-octaene
Short Name CID177439668
PubChem CID 177439668
Formula C15H9BF2N2Se
Mass 345.0 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1510 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix