TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.095 | 3.188 eV |
| ▸ | S2 | — | 0.041 | 3.214 eV |
| ▸ | S3 | — | 0.373 | 3.826 eV |
| ▸ | S4 | — | 0.052 | 3.984 eV |
| ▸ | S5 | — | 0.013 | 3.996 eV |
| ▸ | S6 | — | 0.348 | 4.160 eV |
| ▸ | S7 | — | 0.294 | 4.314 eV |
| ▸ | S8 | — | 0.179 | 4.377 eV |
| ▸ | S9 | — | 0.083 | 4.403 eV |
| ▸ | S10 | — | 0.019 | 4.437 eV |
| ▸ | S11 | — | 0.016 | 4.566 eV |
| ▸ | S12 | — | 0.042 | 4.653 eV |
| ▸ | S13 | — | 0.001 | 4.702 eV |
| ▸ | S14 | — | 0.030 | 4.778 eV |
| ▸ | S15 | — | 0.257 | 4.838 eV |
| ▸ | S16 | — | 0.347 | 4.904 eV |
| ▸ | S17 | — | 0.084 | 4.976 eV |
| ▸ | S18 | — | 0.085 | 5.120 eV |
| ▸ | S19 | — | 0.266 | 5.142 eV |
| ▸ | S20 | — | 0.048 | 5.212 eV |
| ▸ | S21 | — | 0.201 | 5.385 eV |
| ▸ | S22 | — | 0.029 | 5.415 eV |
| ▸ | S23 | — | 0.071 | 5.481 eV |
| ▸ | S24 | — | 0.057 | 5.522 eV |
| ▸ | S25 | — | 0.102 | 5.557 eV |
| ▸ | S26 | — | 0.058 | 5.586 eV |
| ▸ | S27 | — | 0.071 | 5.607 eV |
| ▸ | S28 | — | 0.082 | 5.695 eV |
| ▸ | S29 | — | 0.041 | 5.769 eV |
| ▸ | S30 | — | 0.005 | 5.798 eV |
| ▸ | S31 | — | 0.010 | 5.833 eV |
| ▸ | S32 | — | 0.112 | 5.876 eV |
| ▸ | S33 | — | 0.030 | 5.895 eV |
| ▸ | S34 | — | 0.020 | 5.948 eV |
| ▸ | S35 | — | 0.007 | 5.963 eV |
| ▸ | S36 | — | 0.101 | 6.034 eV |
| ▸ | S37 | — | 0.044 | 6.069 eV |
| ▸ | S38 | — | 0.037 | 6.116 eV |
| ▸ | S39 | — | 0.048 | 6.157 eV |
| ▸ | S40 | — | 0.005 | 6.177 eV |
| ▸ | S41 | — | 0.108 | 6.209 eV |
| ▸ | S42 | — | 0.417 | 6.234 eV |
| ▸ | S43 | — | 0.361 | 6.346 eV |
| ▸ | S44 | — | 1.010 | 6.387 eV |
| ▸ | S45 | — | 0.054 | 6.415 eV |
| ▸ | S46 | — | 0.081 | 6.425 eV |
| ▸ | S47 | — | 0.111 | 6.463 eV |
| ▸ | S48 | — | 0.016 | 6.494 eV |
| ▸ | S49 | — | 0.196 | 6.510 eV |
| ▸ | S50 | — | 0.040 | 6.525 eV |
| ▸ | S51 | — | 0.344 | 6.586 eV |
| ▸ | S52 | — | 0.047 | 6.602 eV |
| ▸ | S53 | — | 0.010 | 6.657 eV |
| ▸ | S54 | — | 0.102 | 6.692 eV |
| ▸ | S55 | — | 0.082 | 6.726 eV |
| ▸ | S56 | — | 0.044 | 6.786 eV |
| ▸ | S57 | — | 0.183 | 6.812 eV |
| ▸ | S58 | — | 0.009 | 6.858 eV |
| ▸ | S59 | — | 0.002 | 6.884 eV |
| ▸ | S60 | — | 0.185 | 6.901 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44537.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 17:49:00
Added 2026-09-15 10:59:38
Legacy ID None
System
Full Name 4,10-Diazadecacyclo[24.6.2.0^{2,6}.0^{7,31}.0^{8,12}.0^{13,30}.0^{14,19}.0^{20,29}.0^{23,28}.0^{27,32}]tetratriaconta-1(32),2(6),7(31),8(12),13(30),14,16,18,20(29),21,23(28),24,26,33-tetradecaene-3,5,9,11-tetrone
Short Name CID91002071
PubChem CID 91002071
Formula C32H12N2O4
Mass 488.5 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2330 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix