TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.306 | 3.955 eV |
| ▸ | S2 | — | 0.259 | 4.011 eV |
| ▸ | S3 | — | 0.019 | 4.624 eV |
| ▸ | S4 | — | 0.201 | 5.164 eV |
| ▸ | S5 | — | 0.301 | 5.237 eV |
| ▸ | S6 | — | 0.028 | 5.374 eV |
| ▸ | S7 | — | 0.003 | 5.502 eV |
| ▸ | S8 | — | 0.381 | 5.648 eV |
| ▸ | S9 | — | 0.157 | 5.801 eV |
| ▸ | S10 | — | 0.009 | 5.885 eV |
| ▸ | S11 | — | 0.063 | 5.970 eV |
| ▸ | S12 | — | 0.867 | 6.023 eV |
| ▸ | S13 | — | 0.074 | 6.464 eV |
| ▸ | S14 | — | 0.084 | 6.534 eV |
| ▸ | S15 | — | 0.017 | 6.604 eV |
| ▸ | S16 | — | 0.005 | 6.691 eV |
| ▸ | S17 | — | 0.011 | 6.764 eV |
| ▸ | S18 | — | 0.002 | 6.776 eV |
| ▸ | S19 | — | 0.004 | 6.802 eV |
| ▸ | S20 | — | 0.148 | 6.829 eV |
| ▸ | S21 | — | 0.003 | 6.999 eV |
| ▸ | S22 | — | 0.059 | 7.038 eV |
| ▸ | S23 | — | 0.218 | 7.065 eV |
| ▸ | S24 | — | 0.731 | 7.169 eV |
| ▸ | S25 | — | 0.004 | 7.215 eV |
| ▸ | S26 | — | 0.161 | 7.291 eV |
| ▸ | S27 | — | 0.002 | 7.348 eV |
| ▸ | S28 | — | 0.114 | 7.412 eV |
| ▸ | S29 | — | 0.154 | 7.461 eV |
| ▸ | S30 | — | 0.115 | 7.490 eV |
| ▸ | S31 | — | 0.301 | 7.539 eV |
| ▸ | S32 | — | 0.013 | 7.595 eV |
| ▸ | S33 | — | 0.029 | 7.647 eV |
| ▸ | S34 | — | 0.072 | 7.655 eV |
| ▸ | S35 | — | 0.003 | 7.703 eV |
| ▸ | S36 | — | 0.038 | 7.747 eV |
| ▸ | S37 | — | 0.563 | 7.778 eV |
| ▸ | S38 | — | 0.013 | 7.799 eV |
| ▸ | S39 | — | 0.116 | 7.825 eV |
| ▸ | S40 | — | 0.052 | 7.847 eV |
| ▸ | S41 | — | 0.065 | 7.868 eV |
| ▸ | S42 | — | 0.002 | 7.880 eV |
| ▸ | S43 | — | 0.008 | 7.960 eV |
| ▸ | S44 | — | 0.019 | 7.970 eV |
| ▸ | S45 | — | 0.060 | 8.056 eV |
| ▸ | S46 | — | 0.025 | 8.065 eV |
| ▸ | S47 | — | 0.019 | 8.105 eV |
| ▸ | S48 | — | 0.009 | 8.125 eV |
| ▸ | S49 | — | 0.000 | 8.182 eV |
| ▸ | S50 | — | 0.000 | 8.227 eV |
| ▸ | S51 | — | 0.033 | 8.297 eV |
| ▸ | S52 | — | 0.007 | 8.301 eV |
| ▸ | S53 | — | 0.008 | 8.323 eV |
| ▸ | S54 | — | 0.029 | 8.357 eV |
| ▸ | S55 | — | 0.027 | 8.387 eV |
| ▸ | S56 | — | 0.032 | 8.459 eV |
| ▸ | S57 | — | 0.022 | 8.504 eV |
| ▸ | S58 | — | 0.049 | 8.551 eV |
| ▸ | S59 | — | 0.003 | 8.583 eV |
| ▸ | S60 | — | 0.004 | 8.620 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22403.75
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:05:33
Added 2026-09-10 21:06:25
Legacy ID None
System
Full Name N-pyren-1-ylacetamide
Short Name N-1-Pyrenylacetamide
PubChem CID 255653
Formula C18H13NO
Mass 259.3 u
Point Group C1
Orientation xy
Aliases
1-Acetamidopyrene
ACETAMIDE, N-1-PYRENYL-
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 |
|---|---|---|---|---|---|---|---|
| 1613 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix