TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.635 | 2.254 eV |
| ▸ | S2 | Bu | 0.833 | 2.282 eV |
| ▸ | S3 | Ag | 0.000 | 3.613 eV |
| ▸ | S4 | Bu | 0.120 | 3.619 eV |
| ▸ | S5 | Ag | 0.000 | 4.036 eV |
| ▸ | S6 | Bu | 0.076 | 4.110 eV |
| ▸ | S7 | Bg | 0.000 | 4.163 eV |
| ▸ | S8 | Ag | 0.000 | 4.168 eV |
| ▸ | S9 | Ag | 0.000 | 4.183 eV |
| ▸ | S10 | Bg | 0.000 | 4.236 eV |
| ▸ | S11 | Au | 0.000 | 4.358 eV |
| ▸ | S12 | Ag | 0.000 | 4.376 eV |
| ▸ | S13 | Bu | 0.070 | 4.387 eV |
| ▸ | S14 | Ag | 0.000 | 4.402 eV |
| ▸ | S15 | Bu | 1.679 | 4.444 eV |
| ▸ | S16 | Bu | 0.259 | 4.501 eV |
| ▸ | S17 | Ag | 0.000 | 4.501 eV |
| ▸ | S18 | Bu | 0.640 | 4.519 eV |
| ▸ | S19 | Ag | 0.000 | 4.523 eV |
| ▸ | S20 | Au | 0.006 | 4.544 eV |
| ▸ | S21 | Bu | 1.272 | 4.551 eV |
| ▸ | S22 | Bg | 0.000 | 4.554 eV |
| ▸ | S23 | Bu | 0.027 | 4.623 eV |
| ▸ | S24 | Au | 0.001 | 4.627 eV |
| ▸ | S25 | Ag | 0.000 | 4.640 eV |
| ▸ | S26 | Bu | 1.153 | 4.689 eV |
| ▸ | S27 | Au | 0.000 | 4.714 eV |
| ▸ | S28 | Ag | 0.000 | 4.827 eV |
| ▸ | S29 | Bg | 0.000 | 4.847 eV |
| ▸ | S30 | Ag | 0.000 | 4.857 eV |
| ▸ | S31 | Bu | 0.097 | 4.884 eV |
| ▸ | S32 | Au | 0.000 | 5.120 eV |
| ▸ | S33 | Bu | 0.502 | 5.160 eV |
| ▸ | S34 | Bu | 0.328 | 5.278 eV |
| ▸ | S35 | Au | 0.000 | 5.281 eV |
| ▸ | S36 | Bg | 0.000 | 5.384 eV |
| ▸ | S37 | Bg | 0.000 | 5.406 eV |
| ▸ | S38 | Ag | 0.000 | 5.515 eV |
| ▸ | S39 | Bu | 0.039 | 5.578 eV |
| ▸ | S40 | Ag | 0.000 | 5.757 eV |
| ▸ | S41 | Bu | 0.006 | 5.771 eV |
| ▸ | S42 | Ag | 0.000 | 5.918 eV |
| ▸ | S43 | Ag | 0.000 | 6.067 eV |
| ▸ | S44 | Bu | 0.140 | 6.105 eV |
| ▸ | S45 | Ag | 0.000 | 6.177 eV |
| ▸ | S46 | Bu | 0.336 | 6.218 eV |
| ▸ | S47 | Au | 0.000 | 6.229 eV |
| ▸ | S48 | Ag | 0.000 | 6.270 eV |
| ▸ | S49 | Au | 0.000 | 6.308 eV |
| ▸ | S50 | Bg | 0.000 | 6.309 eV |
| ▸ | S51 | Bu | 0.300 | 6.408 eV |
| ▸ | S52 | Ag | 0.000 | 6.410 eV |
| ▸ | S53 | Bu | 0.004 | 6.466 eV |
| ▸ | S54 | Bg | 0.000 | 6.468 eV |
| ▸ | S55 | Ag | 0.000 | 6.484 eV |
| ▸ | S56 | Au | 0.000 | 6.509 eV |
| ▸ | S57 | Ag | 0.000 | 6.517 eV |
| ▸ | S58 | Ag | 0.000 | 6.539 eV |
| ▸ | S59 | Bu | 0.147 | 6.570 eV |
| ▸ | S60 | Ag | 0.000 | 6.617 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -70397.22
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 02:01:06
Added 2026-09-15 10:36:12
Legacy ID None
System
Full Name 15,33-Dichloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.1^{3,10}.1^{12,19}.1^{21,28}.0^{4,9}.0^{13,18}.0^{22,27}.0^{31,36}]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
Short Name CID58764877
PubChem CID 58764877
Formula C32H16Cl2N8
Mass 583.4 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2308 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix