TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A | 0.000 | 3.542 eV |
| ▸ | S2 | A | 0.003 | 3.811 eV |
| ▸ | S3 | A | 1.146 | 4.375 eV |
| ▸ | S4 | A | 1.145 | 4.375 eV |
| ▸ | S5 | A | 0.076 | 4.456 eV |
| ▸ | S6 | A | 0.075 | 4.456 eV |
| ▸ | S7 | A | 0.065 | 4.850 eV |
| ▸ | S8 | A | 0.065 | 4.851 eV |
| ▸ | S9 | A | 0.000 | 5.173 eV |
| ▸ | S10 | A | 0.046 | 5.234 eV |
| ▸ | S11 | A | 0.047 | 5.234 eV |
| ▸ | S12 | A | 0.191 | 5.303 eV |
| ▸ | S13 | A | 0.192 | 5.303 eV |
| ▸ | S14 | A | 0.008 | 5.445 eV |
| ▸ | S15 | A | 0.018 | 5.526 eV |
| ▸ | S16 | A | 0.052 | 5.599 eV |
| ▸ | S17 | A | 0.052 | 5.599 eV |
| ▸ | S18 | A | 0.012 | 5.674 eV |
| ▸ | S19 | A | 0.113 | 5.781 eV |
| ▸ | S20 | A | 0.113 | 5.781 eV |
| ▸ | S21 | A | 0.073 | 5.833 eV |
| ▸ | S22 | A | 0.004 | 6.043 eV |
| ▸ | S23 | A | 0.042 | 6.167 eV |
| ▸ | S24 | A | 0.042 | 6.167 eV |
| ▸ | S25 | A | 0.000 | 6.311 eV |
| ▸ | S26 | A | 0.075 | 6.389 eV |
| ▸ | S27 | A | 0.075 | 6.389 eV |
| ▸ | S28 | A | 0.008 | 6.480 eV |
| ▸ | S29 | A | 0.458 | 6.560 eV |
| ▸ | S30 | A | 0.458 | 6.560 eV |
| ▸ | S31 | A | 0.000 | 6.592 eV |
| ▸ | S32 | A | 0.699 | 6.657 eV |
| ▸ | S33 | A | 0.700 | 6.657 eV |
| ▸ | S34 | A | 0.004 | 6.684 eV |
| ▸ | S35 | A | 0.002 | 6.737 eV |
| ▸ | S36 | A | 0.098 | 6.790 eV |
| ▸ | S37 | A | 0.097 | 6.790 eV |
| ▸ | S38 | A | 0.004 | 6.861 eV |
| ▸ | S39 | A | 0.135 | 6.883 eV |
| ▸ | S40 | A | 0.135 | 6.883 eV |
| ▸ | S41 | A | 0.000 | 6.923 eV |
| ▸ | S42 | A | 0.091 | 6.945 eV |
| ▸ | S43 | A | 0.092 | 6.945 eV |
| ▸ | S44 | A | 0.002 | 7.061 eV |
| ▸ | S45 | A | 0.005 | 7.086 eV |
| ▸ | S46 | A | 0.028 | 7.102 eV |
| ▸ | S47 | A | 0.027 | 7.102 eV |
| ▸ | S48 | A | 0.004 | 7.118 eV |
| ▸ | S49 | A | 0.004 | 7.118 eV |
| ▸ | S50 | A | 0.006 | 7.178 eV |
| ▸ | S51 | A | 0.213 | 7.182 eV |
| ▸ | S52 | A | 0.213 | 7.182 eV |
| ▸ | S53 | A | 0.023 | 7.252 eV |
| ▸ | S54 | A | 0.024 | 7.252 eV |
| ▸ | S55 | A | 0.023 | 7.281 eV |
| ▸ | S56 | A | 0.022 | 7.281 eV |
| ▸ | S57 | A | 0.002 | 7.317 eV |
| ▸ | S58 | A | 0.208 | 7.383 eV |
| ▸ | S59 | A | 0.208 | 7.383 eV |
| ▸ | S60 | A | 0.022 | 7.418 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.37
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:38:34
Added 2026-09-14 08:43:50
Legacy ID None
System
Full Name Benzo[c]naphtho[2,1-p]chrysene
Short Name benzo(c)naphtho(2,1-p)chrysene
PubChem CID 141378
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^{23,28}]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 |
|---|---|---|---|---|---|---|---|
| 2007 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix