TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.094 | 3.226 eV |
| ▸ | S2 | B | 0.010 | 3.282 eV |
| ▸ | S3 | A | 0.000 | 3.284 eV |
| ▸ | S4 | A | 0.032 | 3.304 eV |
| ▸ | S5 | B | 0.244 | 3.441 eV |
| ▸ | S6 | A | 0.001 | 3.490 eV |
| ▸ | S7 | B | 1.387 | 3.750 eV |
| ▸ | S8 | A | 2.444 | 3.927 eV |
| ▸ | S9 | A | 0.672 | 3.985 eV |
| ▸ | S10 | B | 0.010 | 3.999 eV |
| ▸ | S11 | B | 0.095 | 4.016 eV |
| ▸ | S12 | A | 0.026 | 4.023 eV |
| ▸ | S13 | A | 0.010 | 4.446 eV |
| ▸ | S14 | B | 0.003 | 4.450 eV |
| ▸ | S15 | B | 0.004 | 4.461 eV |
| ▸ | S16 | A | 0.069 | 4.466 eV |
| ▸ | S17 | B | 0.064 | 4.548 eV |
| ▸ | S18 | A | 0.131 | 4.597 eV |
| ▸ | S19 | A | 0.006 | 4.615 eV |
| ▸ | S20 | B | 0.005 | 4.616 eV |
| ▸ | S21 | B | 0.017 | 4.627 eV |
| ▸ | S22 | A | 0.021 | 4.647 eV |
| ▸ | S23 | A | 0.124 | 4.700 eV |
| ▸ | S24 | B | 0.061 | 4.700 eV |
| ▸ | S25 | B | 0.012 | 4.819 eV |
| ▸ | S26 | A | 0.003 | 4.855 eV |
| ▸ | S27 | B | 0.036 | 4.871 eV |
| ▸ | S28 | A | 0.004 | 4.905 eV |
| ▸ | S29 | B | 1.167 | 4.960 eV |
| ▸ | S30 | B | 0.043 | 5.113 eV |
| ▸ | S31 | A | 1.010 | 5.135 eV |
| ▸ | S32 | A | 3.057 | 5.140 eV |
| ▸ | S33 | B | 0.237 | 5.196 eV |
| ▸ | S34 | A | 0.016 | 5.253 eV |
| ▸ | S35 | B | 0.017 | 5.440 eV |
| ▸ | S36 | A | 0.212 | 5.481 eV |
| ▸ | S37 | B | 0.035 | 5.481 eV |
| ▸ | S38 | A | 0.008 | 5.485 eV |
| ▸ | S39 | B | 0.490 | 5.525 eV |
| ▸ | S40 | A | 0.042 | 5.530 eV |
| ▸ | S41 | B | 0.655 | 5.548 eV |
| ▸ | S42 | A | 0.053 | 5.578 eV |
| ▸ | S43 | B | 0.147 | 5.597 eV |
| ▸ | S44 | A | 0.019 | 5.603 eV |
| ▸ | S45 | B | 0.014 | 5.638 eV |
| ▸ | S46 | A | 0.000 | 5.658 eV |
| ▸ | S47 | B | 0.177 | 5.693 eV |
| ▸ | S48 | A | 0.007 | 5.726 eV |
| ▸ | S49 | B | 0.062 | 5.728 eV |
| ▸ | S50 | A | 0.086 | 5.736 eV |
| ▸ | S51 | B | 0.135 | 5.752 eV |
| ▸ | S52 | A | 0.002 | 5.765 eV |
| ▸ | S53 | A | 0.003 | 5.810 eV |
| ▸ | S54 | B | 0.772 | 5.839 eV |
| ▸ | S55 | A | 0.004 | 5.863 eV |
| ▸ | S56 | B | 0.013 | 5.875 eV |
| ▸ | S57 | A | 0.001 | 5.892 eV |
| ▸ | S58 | B | 0.007 | 5.923 eV |
| ▸ | S59 | A | 0.000 | 5.946 eV |
| ▸ | S60 | B | 0.096 | 5.955 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -64802.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-12 09:09:20
Added 2026-09-15 07:19:09
Legacy ID None
System
Full Name 1-Heptaphen-1-yloxyheptaphene
Short Name 1-heptaphen-1-yloxyheptaphene
PubChem CID 87405449
Formula C60H34O
Mass 770.9 u
Point Group C2
Orientation xy
Aliases Heptaphenyl ether
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 |
|---|---|---|---|---|---|---|---|
| 2093 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix