TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.038 | 4.273 eV |
| ▸ | S2 | A' | 0.480 | 4.454 eV |
| ▸ | S3 | A' | 0.342 | 5.099 eV |
| ▸ | S4 | A" | 0.000 | 5.172 eV |
| ▸ | S5 | A' | 0.089 | 5.193 eV |
| ▸ | S6 | A' | 1.086 | 5.308 eV |
| ▸ | S7 | A' | 0.262 | 5.621 eV |
| ▸ | S8 | A' | 0.105 | 5.866 eV |
| ▸ | S9 | A' | 0.237 | 5.986 eV |
| ▸ | S10 | A' | 0.163 | 6.143 eV |
| ▸ | S11 | A' | 0.064 | 6.207 eV |
| ▸ | S12 | A" | 0.000 | 6.217 eV |
| ▸ | S13 | A' | 0.011 | 6.251 eV |
| ▸ | S14 | A" | 0.000 | 6.335 eV |
| ▸ | S15 | A' | 0.030 | 6.400 eV |
| ▸ | S16 | A' | 0.284 | 6.416 eV |
| ▸ | S17 | A' | 0.098 | 6.525 eV |
| ▸ | S18 | A' | 0.295 | 6.628 eV |
| ▸ | S19 | A" | 0.001 | 6.685 eV |
| ▸ | S20 | A' | 0.207 | 6.749 eV |
| ▸ | S21 | A" | 0.002 | 6.835 eV |
| ▸ | S22 | A' | 0.178 | 6.848 eV |
| ▸ | S23 | A" | 0.000 | 6.908 eV |
| ▸ | S24 | A' | 0.048 | 6.913 eV |
| ▸ | S25 | A' | 0.089 | 7.004 eV |
| ▸ | S26 | A' | 0.090 | 7.047 eV |
| ▸ | S27 | A' | 0.003 | 7.170 eV |
| ▸ | S28 | A" | 0.001 | 7.194 eV |
| ▸ | S29 | A" | 0.000 | 7.229 eV |
| ▸ | S30 | A" | 0.000 | 7.375 eV |
| ▸ | S31 | A' | 0.081 | 7.412 eV |
| ▸ | S32 | A" | 0.000 | 7.421 eV |
| ▸ | S33 | A" | 0.003 | 7.446 eV |
| ▸ | S34 | A' | 0.244 | 7.478 eV |
| ▸ | S35 | A" | 0.003 | 7.505 eV |
| ▸ | S36 | A' | 0.169 | 7.595 eV |
| ▸ | S37 | A" | 0.001 | 7.603 eV |
| ▸ | S38 | A" | 0.001 | 7.670 eV |
| ▸ | S39 | A" | 0.001 | 7.678 eV |
| ▸ | S40 | A' | 0.081 | 7.713 eV |
| ▸ | S41 | A" | 0.000 | 7.716 eV |
| ▸ | S42 | A' | 0.145 | 7.738 eV |
| ▸ | S43 | A" | 0.004 | 7.776 eV |
| ▸ | S44 | A" | 0.000 | 7.813 eV |
| ▸ | S45 | A' | 0.099 | 7.826 eV |
| ▸ | S46 | A" | 0.003 | 7.881 eV |
| ▸ | S47 | A" | 0.000 | 7.885 eV |
| ▸ | S48 | A' | 0.011 | 7.920 eV |
| ▸ | S49 | A' | 0.031 | 7.970 eV |
| ▸ | S50 | A" | 0.001 | 7.995 eV |
| ▸ | S51 | A' | 0.143 | 8.002 eV |
| ▸ | S52 | A" | 0.000 | 8.021 eV |
| ▸ | S53 | A" | 0.000 | 8.071 eV |
| ▸ | S54 | A' | 0.016 | 8.089 eV |
| ▸ | S55 | A" | 0.000 | 8.095 eV |
| ▸ | S56 | A" | 0.000 | 8.120 eV |
| ▸ | S57 | A" | 0.003 | 8.138 eV |
| ▸ | S58 | A' | 0.117 | 8.140 eV |
| ▸ | S59 | A" | 0.002 | 8.197 eV |
| ▸ | S60 | A" | 0.000 | 8.216 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27998.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 20:33:04
Added 2026-09-10 20:28:21
Legacy ID None
System
Full Name 3-Oxa-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4,6,8,10,15,17,19,21-nonaen-14-one
Short Name CID10935867
PubChem CID 10935867
Formula C20H12N2O2
Mass 312.3 u
Point Group Cs
Orientation xy
Aliases 3-Oxa-13,23-diazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
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 |
|---|---|---|---|---|---|---|---|
| 1461 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix