GENERAL INFO
| Title: | /Triethylamine_solvation_model/Zn(pc)-CO2__assembly_in_triethylamine Zn(pc)-CO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332046 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | C33H16N8O2Zn |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | N32 | 1.985153 |
| Zn1 | N5 | 1.987689 |
| Zn1 | N4 | 1.993383 |
| Zn1 | N33 | 1.987884 |
| N2 | C12 | 1.320342 |
| N2 | C9 | 1.320735 |
| N3 | C27 | 1.320521 |
| N3 | C20 | 1.320653 |
| N4 | C40 | 1.358877 |
| N4 | C20 | 1.358781 |
| N5 | C9 | 1.357165 |
| N5 | C27 | 1.357538 |
| C6 | H7 | 1.084141 |
| C6 | C18 | 1.385360 |
| C6 | C13 | 1.398716 |
| C8 | C18 | 1.386339 |
| C8 | C10 | 1.400644 |
| C8 | C27 | 1.453704 |
| C9 | C10 | 1.453903 |
| C10 | C23 | 1.386466 |
| C11 | C16 | 1.386123 |
| C11 | C12 | 1.454171 |
| C11 | C15 | 1.400590 |
| C12 | N32 | 1.356879 |
| C13 | H14 | 1.084134 |
| C13 | C23 | 1.385317 |
| C15 | C21 | 1.386272 |
| C15 | C48 | 1.454230 |
| C16 | H17 | 1.083645 |
| C16 | C25 | 1.385517 |
| C18 | H19 | 1.083655 |
| C20 | C43 | 1.453008 |
| C21 | C28 | 1.385472 |
| C21 | H22 | 1.083654 |
| C23 | H24 | 1.083654 |
| C25 | C28 | 1.398532 |
| C25 | H26 | 1.084138 |
| C28 | H29 | 1.084134 |
| N30 | C37 | 1.320525 |
| N30 | C40 | 1.320622 |
| N31 | C55 | 1.320712 |
| N31 | C48 | 1.320349 |
| N32 | C48 | 1.356777 |
| N33 | C55 | 1.357277 |
| N33 | C37 | 1.357481 |
| C34 | C46 | 1.385357 |
| C34 | C41 | 1.398721 |
| C34 | H35 | 1.084138 |
| C36 | C46 | 1.386314 |
| C36 | C55 | 1.453823 |
| C36 | C38 | 1.400639 |
| C37 | C38 | 1.453764 |
| C38 | C51 | 1.386501 |
| C39 | C43 | 1.400905 |
| C39 | C44 | 1.386601 |
| C39 | C40 | 1.452939 |
| C41 | H42 | 1.084137 |
| C41 | C51 | 1.385311 |
| C43 | C49 | 1.386760 |
| C44 | H45 | 1.083633 |
| C44 | C53 | 1.385028 |
| C46 | H47 | 1.083643 |
| C49 | H50 | 1.083644 |
| C49 | C56 | 1.384983 |
| C51 | H52 | 1.083666 |
| C53 | C56 | 1.398997 |
| C53 | H54 | 1.084132 |
| C56 | H57 | 1.084128 |
| C58 | O59 | 1.153131 |
| C58 | O60 | 1.160223 |
Solvation input
| CPCM Dielectric | -0.01485703232105Eh |
Parameters: |
|
| Epsilon | 2.3832 |
| Refrac | 1.4010 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3635.27075486496778 | Eh |
| Nuclear Repulsion | 5804.50607565974587 | Eh |
| Electronic Energy | -9440.90470025544528 | Eh |
| One Electron Energy | -16564.07332971030701 | Eh |
| Two Electron Energy | 7123.16862945486173 | Eh |
| Potential Energy | -7263.59490259208906 | Eh |
| Kinetic Energy | 3628.32414772712173 | Eh |
| Virial Ratio | 2.00191454976320 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3635.27075486 | Eh |
| Final Single Point Energy | -3635.27075486 | |
| CPCM Dielectric | -0.01485703 | Eh |
| Nuclear Repulsion | 5804.50607566 | Eh |
Report data
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