GENERAL INFO
| Title: | /Triethylamine_solvation_model/Mg(pc)-CO2__assembly_in_triethylamine Mg(pc)_unrelaxed_fragment |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332042 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | C32H16MgN8 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mg1 | N32 | 1.995943 |
| Mg1 | N5 | 2.000482 |
| Mg1 | N33 | 2.000172 |
| Mg1 | N4 | 2.005828 |
| N2 | C12 | 1.322910 |
| N2 | C9 | 1.323547 |
| N3 | C27 | 1.323177 |
| N3 | C20 | 1.323495 |
| N4 | C20 | 1.358823 |
| N4 | C40 | 1.359011 |
| N5 | C9 | 1.356647 |
| N5 | C27 | 1.357311 |
| C6 | C18 | 1.385522 |
| C6 | H7 | 1.084165 |
| C6 | C13 | 1.398589 |
| C8 | C10 | 1.401761 |
| C8 | C18 | 1.386325 |
| C8 | C27 | 1.454741 |
| C9 | C10 | 1.455031 |
| C10 | C23 | 1.386423 |
| C11 | C16 | 1.386092 |
| C11 | C15 | 1.401700 |
| C11 | C12 | 1.455363 |
| C12 | N32 | 1.356513 |
| C13 | H14 | 1.084159 |
| C13 | C23 | 1.385487 |
| C15 | C21 | 1.386200 |
| C15 | C48 | 1.455356 |
| C16 | H17 | 1.083701 |
| C16 | C25 | 1.385691 |
| C18 | H19 | 1.083710 |
| C20 | C43 | 1.453804 |
| C21 | C28 | 1.385646 |
| C21 | H22 | 1.083704 |
| C23 | H24 | 1.083707 |
| C25 | C28 | 1.398397 |
| C25 | H26 | 1.084164 |
| C28 | H29 | 1.084161 |
| N30 | C40 | 1.323455 |
| N30 | C37 | 1.323193 |
| N31 | C55 | 1.323501 |
| N31 | C48 | 1.322937 |
| N32 | C48 | 1.356377 |
| N33 | C55 | 1.356794 |
| N33 | C37 | 1.357168 |
| C34 | C46 | 1.385525 |
| C34 | C41 | 1.398598 |
| C34 | H35 | 1.084163 |
| C36 | C46 | 1.386292 |
| C36 | C38 | 1.401770 |
| C36 | C55 | 1.454980 |
| C37 | C38 | 1.454748 |
| C38 | C51 | 1.386460 |
| C39 | C43 | 1.402054 |
| C39 | C40 | 1.453783 |
| C39 | C44 | 1.386726 |
| C41 | C51 | 1.385468 |
| C41 | H42 | 1.084161 |
| C43 | C49 | 1.386847 |
| C44 | C53 | 1.385078 |
| C44 | H45 | 1.083688 |
| C46 | H47 | 1.083697 |
| C49 | H50 | 1.083695 |
| C49 | C56 | 1.385031 |
| C51 | H52 | 1.083718 |
| C53 | H54 | 1.084157 |
| C53 | C56 | 1.399010 |
| C56 | H57 | 1.084153 |
Solvation input
| CPCM Dielectric | -0.02058564294161Eh |
Parameters: |
|
| Epsilon | 2.3832 |
| Refrac | 1.4010 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1867.47038635244962 | Eh |
| Nuclear Repulsion | 4414.24711055465559 | Eh |
| Electronic Energy | -6282.68447684579496 | Eh |
| One Electron Energy | -11324.92674519952561 | Eh |
| Two Electron Energy | 5042.24226835373065 | Eh |
| Potential Energy | -3729.95466970806820 | Eh |
| Kinetic Energy | 1862.48428335561857 | Eh |
| Virial Ratio | 2.00267712487101 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1867.47038635 | Eh |
| Final Single Point Energy | -1867.47038635 | |
| CPCM Dielectric | -0.02058564 | Eh |
| Nuclear Repulsion | 4414.24711055 | Eh |
Report data
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