TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A2 | 0.001 | 3.978 eV |
| ▸ | S2 | B1 | 0.632 | 3.978 eV |
| ▸ | S3 | B2 | 0.000 | 4.082 eV |
| ▸ | S4 | A1 | 0.049 | 4.172 eV |
| ▸ | S5 | A2 | 0.000 | 4.353 eV |
| ▸ | S6 | B2 | 0.000 | 4.386 eV |
| ▸ | S7 | B2 | 0.000 | 4.420 eV |
| ▸ | S8 | A2 | 0.000 | 4.609 eV |
| ▸ | S9 | A1 | 0.000 | 4.671 eV |
| ▸ | S10 | B1 | 0.001 | 4.679 eV |
| ▸ | S11 | B1 | 0.000 | 4.866 eV |
| ▸ | S12 | A1 | 0.049 | 5.060 eV |
| ▸ | S13 | B1 | 0.000 | 5.344 eV |
| ▸ | S14 | A2 | 0.000 | 5.509 eV |
| ▸ | S15 | B2 | 0.000 | 5.509 eV |
| ▸ | S16 | B1 | 0.000 | 5.625 eV |
| ▸ | S17 | A1 | 0.000 | 5.828 eV |
| ▸ | S18 | B2 | 0.000 | 5.922 eV |
| ▸ | S19 | A2 | 0.000 | 5.971 eV |
| ▸ | S20 | A1 | 0.809 | 6.116 eV |
| ▸ | S21 | A2 | 0.000 | 6.208 eV |
| ▸ | S22 | B2 | 0.000 | 6.210 eV |
| ▸ | S23 | A2 | 0.000 | 6.307 eV |
| ▸ | S24 | B1 | 0.246 | 6.317 eV |
| ▸ | S25 | A1 | 0.000 | 6.325 eV |
| ▸ | S26 | A1 | 0.000 | 6.367 eV |
| ▸ | S27 | B2 | 0.000 | 6.385 eV |
| ▸ | S28 | A1 | 0.003 | 6.427 eV |
| ▸ | S29 | B1 | 0.000 | 6.433 eV |
| ▸ | S30 | A2 | 0.000 | 6.473 eV |
| ▸ | S31 | B2 | 0.000 | 6.572 eV |
| ▸ | S32 | A2 | 0.000 | 6.615 eV |
| ▸ | S33 | B1 | 0.219 | 6.626 eV |
| ▸ | S34 | A1 | 0.000 | 6.759 eV |
| ▸ | S35 | B2 | 0.005 | 6.762 eV |
| ▸ | S36 | B1 | 1.032 | 6.800 eV |
| ▸ | S37 | B2 | 0.000 | 6.820 eV |
| ▸ | S38 | A2 | 0.000 | 6.843 eV |
| ▸ | S39 | A1 | 0.000 | 6.852 eV |
| ▸ | S40 | A2 | 0.000 | 6.928 eV |
| ▸ | S41 | B2 | 0.001 | 6.962 eV |
| ▸ | S42 | A2 | 0.000 | 6.973 eV |
| ▸ | S43 | B1 | 0.000 | 6.998 eV |
| ▸ | S44 | B1 | 0.000 | 7.008 eV |
| ▸ | S45 | A1 | 0.001 | 7.012 eV |
| ▸ | S46 | B2 | 0.000 | 7.050 eV |
| ▸ | S47 | B1 | 2.391 | 7.200 eV |
| ▸ | S48 | A1 | 0.000 | 7.219 eV |
| ▸ | S49 | A2 | 0.000 | 7.221 eV |
| ▸ | S50 | B2 | 0.000 | 7.225 eV |
| ▸ | S51 | A2 | 0.000 | 7.233 eV |
| ▸ | S52 | B1 | 0.642 | 7.239 eV |
| ▸ | S53 | A2 | 0.000 | 7.250 eV |
| ▸ | S54 | A1 | 0.000 | 7.259 eV |
| ▸ | S55 | B1 | 0.290 | 7.262 eV |
| ▸ | S56 | A1 | 0.060 | 7.302 eV |
| ▸ | S57 | B1 | 0.000 | 7.361 eV |
| ▸ | S58 | A1 | 0.208 | 7.411 eV |
| ▸ | S59 | B1 | 0.000 | 7.458 eV |
| ▸ | S60 | B2 | 0.206 | 7.469 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40486.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:19:56
Added 2026-09-14 07:14:59
Legacy ID None
System
Full Name 2,7-Di-p-tolylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
Short Name CID1104121
PubChem CID 1104121
Formula C28H18N2O4
Mass 446.5 u
Point Group C2v
Orientation xz
Aliases 6,13-bis(4-methylphenyl)-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
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 |
|---|---|---|---|---|---|---|---|
| 1825 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix