TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B2 | 1.248 | 2.962 eV |
| ▸ | S2 | B2 | 0.000 | 3.895 eV |
| ▸ | S3 | B1 | 0.000 | 4.042 eV |
| ▸ | S4 | A2 | 0.000 | 4.046 eV |
| ▸ | S5 | B2 | 0.000 | 4.135 eV |
| ▸ | S6 | A1 | 0.062 | 4.153 eV |
| ▸ | S7 | A2 | 0.000 | 4.343 eV |
| ▸ | S8 | B1 | 0.000 | 4.348 eV |
| ▸ | S9 | B2 | 0.000 | 4.404 eV |
| ▸ | S10 | A1 | 0.000 | 4.473 eV |
| ▸ | S11 | B1 | 0.000 | 4.536 eV |
| ▸ | S12 | A2 | 0.000 | 4.555 eV |
| ▸ | S13 | A1 | 0.000 | 4.566 eV |
| ▸ | S14 | B2 | 0.000 | 4.622 eV |
| ▸ | S15 | A1 | 0.000 | 4.671 eV |
| ▸ | S16 | B2 | 0.000 | 4.738 eV |
| ▸ | S17 | A1 | 0.016 | 4.957 eV |
| ▸ | S18 | B2 | 0.000 | 5.235 eV |
| ▸ | S19 | A2 | 0.000 | 5.507 eV |
| ▸ | S20 | B1 | 0.000 | 5.507 eV |
| ▸ | S21 | A1 | 0.468 | 5.631 eV |
| ▸ | S22 | B2 | 0.000 | 5.640 eV |
| ▸ | S23 | A1 | 0.006 | 5.806 eV |
| ▸ | S24 | A2 | 0.000 | 5.812 eV |
| ▸ | S25 | B1 | 0.000 | 5.821 eV |
| ▸ | S26 | A1 | 0.000 | 5.920 eV |
| ▸ | S27 | A2 | 0.000 | 5.947 eV |
| ▸ | S28 | B1 | 0.000 | 5.960 eV |
| ▸ | S29 | A2 | 0.000 | 5.961 eV |
| ▸ | S30 | A1 | 0.015 | 6.003 eV |
| ▸ | S31 | B2 | 0.365 | 6.049 eV |
| ▸ | S32 | B1 | 0.000 | 6.071 eV |
| ▸ | S33 | B2 | 0.447 | 6.126 eV |
| ▸ | S34 | B2 | 0.000 | 6.166 eV |
| ▸ | S35 | A2 | 0.000 | 6.176 eV |
| ▸ | S36 | B1 | 0.001 | 6.184 eV |
| ▸ | S37 | A2 | 0.000 | 6.191 eV |
| ▸ | S38 | A1 | 0.236 | 6.234 eV |
| ▸ | S39 | B2 | 0.761 | 6.307 eV |
| ▸ | S40 | A1 | 0.001 | 6.312 eV |
| ▸ | S41 | A1 | 0.000 | 6.323 eV |
| ▸ | S42 | B2 | 0.452 | 6.385 eV |
| ▸ | S43 | B2 | 0.000 | 6.441 eV |
| ▸ | S44 | A1 | 0.000 | 6.443 eV |
| ▸ | S45 | A1 | 0.001 | 6.451 eV |
| ▸ | S46 | B2 | 0.000 | 6.452 eV |
| ▸ | S47 | B1 | 0.000 | 6.475 eV |
| ▸ | S48 | A2 | 0.000 | 6.496 eV |
| ▸ | S49 | B2 | 1.957 | 6.499 eV |
| ▸ | S50 | B1 | 0.000 | 6.508 eV |
| ▸ | S51 | B1 | 0.000 | 6.535 eV |
| ▸ | S52 | A1 | 0.000 | 6.601 eV |
| ▸ | S53 | A1 | 0.159 | 6.669 eV |
| ▸ | S54 | B2 | 0.667 | 6.720 eV |
| ▸ | S55 | A2 | 0.000 | 6.721 eV |
| ▸ | S56 | B1 | 0.000 | 6.744 eV |
| ▸ | S57 | A1 | 0.285 | 6.769 eV |
| ▸ | S58 | A1 | 0.000 | 6.776 eV |
| ▸ | S59 | B1 | 0.001 | 6.778 eV |
| ▸ | S60 | B2 | 0.544 | 6.813 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -50920.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-11 01:47:55
Added 2026-09-15 08:01:06
Legacy ID None
System
Full Name 7,18-Bis(4-methylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Short Name CID122580
Formula C38H22N2O4
Mass 570.6 u
Point Group C2v
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 2140 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix