TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 1.150 | 2.532 eV |
| ▸ | S2 | Ag | 0.000 | 3.099 eV |
| ▸ | S3 | Bg | 0.000 | 3.278 eV |
| ▸ | S4 | Bu | 0.828 | 3.358 eV |
| ▸ | S5 | Ag | 0.000 | 3.390 eV |
| ▸ | S6 | Au | 0.000 | 3.722 eV |
| ▸ | S7 | Ag | 0.000 | 3.733 eV |
| ▸ | S8 | Bu | 0.615 | 3.881 eV |
| ▸ | S9 | Ag | 0.000 | 4.249 eV |
| ▸ | S10 | Bu | 0.136 | 4.361 eV |
| ▸ | S11 | Bu | 0.128 | 4.466 eV |
| ▸ | S12 | Ag | 0.000 | 4.479 eV |
| ▸ | S13 | Bu | 0.173 | 4.557 eV |
| ▸ | S14 | Ag | 0.000 | 4.750 eV |
| ▸ | S15 | Bu | 0.455 | 4.787 eV |
| ▸ | S16 | Bu | 0.266 | 4.934 eV |
| ▸ | S17 | Ag | 0.000 | 4.999 eV |
| ▸ | S18 | Bu | 0.534 | 5.082 eV |
| ▸ | S19 | Ag | 0.000 | 5.240 eV |
| ▸ | S20 | Bu | 0.000 | 5.268 eV |
| ▸ | S21 | Ag | 0.000 | 5.314 eV |
| ▸ | S22 | Ag | 0.000 | 5.330 eV |
| ▸ | S23 | Bu | 0.971 | 5.368 eV |
| ▸ | S24 | Bu | 0.054 | 5.380 eV |
| ▸ | S25 | Ag | 0.000 | 5.438 eV |
| ▸ | S26 | Bu | 0.113 | 5.443 eV |
| ▸ | S27 | Au | 0.000 | 5.457 eV |
| ▸ | S28 | Ag | 0.000 | 5.501 eV |
| ▸ | S29 | Ag | 0.000 | 5.663 eV |
| ▸ | S30 | Bu | 0.247 | 5.689 eV |
| ▸ | S31 | Ag | 0.000 | 5.697 eV |
| ▸ | S32 | Bg | 0.000 | 5.772 eV |
| ▸ | S33 | Ag | 0.000 | 5.796 eV |
| ▸ | S34 | Bu | 0.055 | 5.860 eV |
| ▸ | S35 | Ag | 0.000 | 5.867 eV |
| ▸ | S36 | Bu | 0.122 | 6.011 eV |
| ▸ | S37 | Ag | 0.000 | 6.088 eV |
| ▸ | S38 | Bu | 0.013 | 6.132 eV |
| ▸ | S39 | Au | 0.000 | 6.154 eV |
| ▸ | S40 | Bg | 0.000 | 6.189 eV |
| ▸ | S41 | Au | 0.003 | 6.202 eV |
| ▸ | S42 | Ag | 0.000 | 6.206 eV |
| ▸ | S43 | Bu | 0.619 | 6.241 eV |
| ▸ | S44 | Bu | 0.084 | 6.296 eV |
| ▸ | S45 | Ag | 0.000 | 6.315 eV |
| ▸ | S46 | Bg | 0.000 | 6.360 eV |
| ▸ | S47 | Ag | 0.000 | 6.444 eV |
| ▸ | S48 | Bg | 0.000 | 6.445 eV |
| ▸ | S49 | Bu | 0.055 | 6.489 eV |
| ▸ | S50 | Au | 0.000 | 6.493 eV |
| ▸ | S51 | Ag | 0.000 | 6.521 eV |
| ▸ | S52 | Bu | 0.050 | 6.531 eV |
| ▸ | S53 | Bg | 0.000 | 6.588 eV |
| ▸ | S54 | Bu | 0.004 | 6.625 eV |
| ▸ | S55 | Ag | 0.000 | 6.628 eV |
| ▸ | S56 | Bu | 0.076 | 6.676 eV |
| ▸ | S57 | Ag | 0.000 | 6.720 eV |
| ▸ | S58 | Bu | 0.009 | 6.767 eV |
| ▸ | S59 | Au | 0.002 | 6.785 eV |
| ▸ | S60 | Au | 0.000 | 6.790 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44686.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:13:55
Added 2026-09-15 07:54:08
Legacy ID None
System
Full Name (4E)-4-(3-oxo-5-azapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-4-ylidene)-5-azapentacyclo[9.6.2.0^{2,6}.0^{8,18}.0^{15,19}]nonadeca-1(18),2(6),7,9,11(19),12,14,16-octaen-3-one
Short Name CID11237550
PubChem CID 11237550
Formula C36H18N2O2
Mass 510.6 u
Point Group C2h
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 |
|---|---|---|---|---|---|---|---|
| 2133 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix