GENERAL INFO
| Title: | /Acetonitrile_solvation_model/Al(pc)Cl-CO2__assembly_in_MeCN Al(pc)Cl-CO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332058 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | C33H16AlClN8O2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Al1 | Cl58 | 2.192184 |
| Al1 | N32 | 1.959111 |
| Al1 | N5 | 1.960597 |
| Al1 | N33 | 1.960634 |
| Al1 | N4 | 1.963161 |
| N2 | C9 | 1.311855 |
| N2 | C12 | 1.311692 |
| N3 | C27 | 1.311740 |
| N3 | C20 | 1.311670 |
| N4 | C40 | 1.369719 |
| N4 | C20 | 1.369619 |
| N5 | C9 | 1.368181 |
| N5 | C27 | 1.368389 |
| C6 | H7 | 1.084015 |
| C6 | C18 | 1.384181 |
| C6 | C13 | 1.401608 |
| C8 | C10 | 1.394255 |
| C8 | C18 | 1.388391 |
| C8 | C27 | 1.443764 |
| C9 | C10 | 1.443881 |
| C10 | C23 | 1.388523 |
| C11 | C16 | 1.388290 |
| C11 | C15 | 1.394274 |
| C11 | C12 | 1.444030 |
| C12 | N32 | 1.367948 |
| C13 | H14 | 1.084003 |
| C13 | C23 | 1.384119 |
| C15 | C21 | 1.388451 |
| C15 | C48 | 1.444112 |
| C16 | H17 | 1.083531 |
| C16 | C25 | 1.384263 |
| C18 | H19 | 1.083535 |
| C20 | C43 | 1.443222 |
| C21 | H22 | 1.083541 |
| C21 | C28 | 1.384211 |
| C23 | H24 | 1.083534 |
| C25 | H26 | 1.084009 |
| C25 | C28 | 1.401504 |
| C28 | H29 | 1.084001 |
| N30 | C40 | 1.311691 |
| N30 | C37 | 1.311766 |
| N31 | C55 | 1.311828 |
| N31 | C48 | 1.311679 |
| N32 | C48 | 1.367844 |
| N33 | C37 | 1.368461 |
| N33 | C55 | 1.368191 |
| C34 | H35 | 1.084010 |
| C34 | C41 | 1.401614 |
| C34 | C46 | 1.384169 |
| C36 | C55 | 1.443874 |
| C36 | C46 | 1.388393 |
| C36 | C38 | 1.394253 |
| C37 | C38 | 1.443728 |
| C38 | C51 | 1.388542 |
| C39 | C40 | 1.443174 |
| C39 | C43 | 1.394487 |
| C39 | C44 | 1.388612 |
| C41 | H42 | 1.084009 |
| C41 | C51 | 1.384113 |
| C43 | C49 | 1.388755 |
| C44 | H45 | 1.083522 |
| C44 | C53 | 1.383921 |
| C46 | H47 | 1.083531 |
| C49 | C56 | 1.383869 |
| C49 | H50 | 1.083525 |
| C51 | H52 | 1.083537 |
| C53 | C56 | 1.401845 |
| C53 | H54 | 1.084010 |
| C56 | H57 | 1.084004 |
| C59 | O60 | 1.154930 |
| C59 | O61 | 1.158161 |
Solvation input
| CPCM Dielectric | -0.03517160566868Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2558.76134712476642 | Eh |
| Nuclear Repulsion | 5736.92323820799447 | Eh |
| Electronic Energy | -8296.78989316046500 | Eh |
| One Electron Energy | -14918.78666059806710 | Eh |
| Two Electron Energy | 6621.99676743760301 | Eh |
| Potential Energy | -5111.44170515762562 | Eh |
| Kinetic Energy | 2552.68035803285875 | Eh |
| Virial Ratio | 2.00238219762720 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2558.76134712 | Eh |
| Final Single Point Energy | -2558.76134712 | |
| CPCM Dielectric | -0.03517161 | Eh |
| Nuclear Repulsion | 5736.92323821 | Eh |
Report data
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