TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.692 | 2.224 eV |
| ▸ | S2 | — | 0.733 | 2.306 eV |
| ▸ | S3 | — | 0.152 | 3.695 eV |
| ▸ | S4 | — | 0.056 | 3.716 eV |
| ▸ | S5 | — | 0.003 | 3.761 eV |
| ▸ | S6 | — | 0.008 | 3.990 eV |
| ▸ | S7 | — | 0.003 | 4.058 eV |
| ▸ | S8 | — | 0.007 | 4.133 eV |
| ▸ | S9 | — | 0.009 | 4.150 eV |
| ▸ | S10 | — | 0.153 | 4.161 eV |
| ▸ | S11 | — | 0.002 | 4.248 eV |
| ▸ | S12 | — | 0.023 | 4.274 eV |
| ▸ | S13 | — | 0.015 | 4.361 eV |
| ▸ | S14 | — | 0.049 | 4.401 eV |
| ▸ | S15 | — | 0.000 | 4.417 eV |
| ▸ | S16 | — | 0.422 | 4.444 eV |
| ▸ | S17 | — | 0.406 | 4.482 eV |
| ▸ | S18 | — | 0.393 | 4.495 eV |
| ▸ | S19 | — | 0.437 | 4.513 eV |
| ▸ | S20 | — | 0.875 | 4.545 eV |
| ▸ | S21 | — | 0.111 | 4.552 eV |
| ▸ | S22 | — | 0.241 | 4.567 eV |
| ▸ | S23 | — | 0.040 | 4.572 eV |
| ▸ | S24 | — | 0.259 | 4.604 eV |
| ▸ | S25 | — | 0.085 | 4.612 eV |
| ▸ | S26 | — | 0.033 | 4.628 eV |
| ▸ | S27 | — | 0.010 | 4.653 eV |
| ▸ | S28 | — | 0.035 | 4.658 eV |
| ▸ | S29 | — | 0.963 | 4.694 eV |
| ▸ | S30 | — | 0.128 | 4.811 eV |
| ▸ | S31 | — | 0.025 | 4.814 eV |
| ▸ | S32 | — | 0.035 | 4.852 eV |
| ▸ | S33 | — | 0.118 | 4.911 eV |
| ▸ | S34 | — | 0.006 | 4.946 eV |
| ▸ | S35 | — | 0.045 | 5.039 eV |
| ▸ | S36 | — | 0.029 | 5.110 eV |
| ▸ | S37 | — | 0.192 | 5.166 eV |
| ▸ | S38 | — | 0.238 | 5.195 eV |
| ▸ | S39 | — | 0.112 | 5.226 eV |
| ▸ | S40 | — | 0.018 | 5.337 eV |
| ▸ | S41 | — | 0.010 | 5.363 eV |
| ▸ | S42 | — | 0.069 | 5.414 eV |
| ▸ | S43 | — | 0.009 | 5.503 eV |
| ▸ | S44 | — | 0.037 | 5.565 eV |
| ▸ | S45 | — | 0.025 | 5.595 eV |
| ▸ | S46 | — | 0.052 | 5.651 eV |
| ▸ | S47 | — | 0.094 | 5.709 eV |
| ▸ | S48 | — | 0.090 | 5.758 eV |
| ▸ | S49 | — | 0.016 | 5.833 eV |
| ▸ | S50 | — | 0.306 | 5.850 eV |
| ▸ | S51 | — | 0.114 | 5.860 eV |
| ▸ | S52 | — | 0.039 | 6.055 eV |
| ▸ | S53 | — | 0.026 | 6.124 eV |
| ▸ | S54 | — | 0.002 | 6.126 eV |
| ▸ | S55 | — | 0.034 | 6.172 eV |
| ▸ | S56 | — | 0.003 | 6.202 eV |
| ▸ | S57 | — | 0.001 | 6.221 eV |
| ▸ | S58 | — | 0.033 | 6.242 eV |
| ▸ | S59 | — | 0.005 | 6.282 eV |
| ▸ | S60 | — | 0.067 | 6.291 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -67750.48
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 11:16:57
Added 2026-09-15 08:13:19
Legacy ID None
System
Full Name 5-(4-Chloro-5-fluoropyrimidin-2-yl)-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
Short Name CID135710994
PubChem CID 135710994
Formula C36H18ClFN10
Mass 645.1 u
Point Group C1
Orientation xy
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2152 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix