TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.004 | 3.676 eV |
| ▸ | S2 | — | 0.016 | 3.885 eV |
| ▸ | S3 | — | 0.545 | 4.329 eV |
| ▸ | S4 | — | 0.002 | 4.384 eV |
| ▸ | S5 | — | 0.029 | 4.444 eV |
| ▸ | S6 | — | 0.833 | 4.529 eV |
| ▸ | S7 | — | 0.063 | 4.823 eV |
| ▸ | S8 | — | 0.284 | 4.879 eV |
| ▸ | S9 | — | 0.005 | 4.951 eV |
| ▸ | S10 | — | 0.128 | 5.122 eV |
| ▸ | S11 | — | 1.116 | 5.206 eV |
| ▸ | S12 | — | 0.109 | 5.266 eV |
| ▸ | S13 | — | 0.250 | 5.303 eV |
| ▸ | S14 | — | 0.119 | 5.408 eV |
| ▸ | S15 | — | 0.053 | 5.436 eV |
| ▸ | S16 | — | 0.068 | 5.586 eV |
| ▸ | S17 | — | 0.014 | 5.766 eV |
| ▸ | S18 | — | 0.030 | 5.854 eV |
| ▸ | S19 | — | 0.042 | 5.893 eV |
| ▸ | S20 | — | 0.024 | 5.959 eV |
| ▸ | S21 | — | 0.034 | 6.043 eV |
| ▸ | S22 | — | 0.016 | 6.114 eV |
| ▸ | S23 | — | 0.175 | 6.193 eV |
| ▸ | S24 | — | 0.067 | 6.239 eV |
| ▸ | S25 | — | 0.107 | 6.246 eV |
| ▸ | S26 | — | 0.042 | 6.298 eV |
| ▸ | S27 | — | 0.013 | 6.355 eV |
| ▸ | S28 | — | 0.042 | 6.360 eV |
| ▸ | S29 | — | 0.027 | 6.418 eV |
| ▸ | S30 | — | 0.778 | 6.529 eV |
| ▸ | S31 | — | 0.241 | 6.578 eV |
| ▸ | S32 | — | 0.296 | 6.602 eV |
| ▸ | S33 | — | 0.052 | 6.678 eV |
| ▸ | S34 | — | 0.088 | 6.685 eV |
| ▸ | S35 | — | 0.043 | 6.736 eV |
| ▸ | S36 | — | 0.250 | 6.741 eV |
| ▸ | S37 | — | 0.055 | 6.750 eV |
| ▸ | S38 | — | 0.097 | 6.821 eV |
| ▸ | S39 | — | 0.175 | 6.833 eV |
| ▸ | S40 | — | 0.120 | 6.841 eV |
| ▸ | S41 | — | 0.003 | 6.927 eV |
| ▸ | S42 | — | 0.234 | 6.961 eV |
| ▸ | S43 | — | 0.043 | 6.974 eV |
| ▸ | S44 | — | 0.044 | 7.045 eV |
| ▸ | S45 | — | 0.012 | 7.054 eV |
| ▸ | S46 | — | 0.107 | 7.086 eV |
| ▸ | S47 | — | 0.036 | 7.102 eV |
| ▸ | S48 | — | 0.002 | 7.136 eV |
| ▸ | S49 | — | 0.016 | 7.145 eV |
| ▸ | S50 | — | 0.078 | 7.153 eV |
| ▸ | S51 | — | 0.030 | 7.170 eV |
| ▸ | S52 | — | 0.011 | 7.206 eV |
| ▸ | S53 | — | 0.003 | 7.246 eV |
| ▸ | S54 | — | 0.039 | 7.270 eV |
| ▸ | S55 | — | 0.069 | 7.288 eV |
| ▸ | S56 | — | 0.039 | 7.309 eV |
| ▸ | S57 | — | 0.006 | 7.313 eV |
| ▸ | S58 | — | 0.020 | 7.332 eV |
| ▸ | S59 | — | 0.012 | 7.350 eV |
| ▸ | S60 | — | 0.031 | 7.366 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.51
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:48:58
Added 2026-09-14 09:05:47
Legacy ID None
System
Full Name Naphtho[1,2-i]pentahelicene
Short Name naphtho[1,2-i]pentahelicene
PubChem CID 11036231
Formula C30H18
Mass 378.5 u
Point Group C1
Orientation xy
Aliases heptacyclo[20.8.0.0^{2,11}.0^{3,8}.0^{12,21}.0^{13,18}.0^{25,30}]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2054 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix