GENERAL INFO
| Title: | /Triethylamine_solvation_model/Al(pc)Cl-CO2__assembly_in_triethylamine Al(pc)Cl-CO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332049 |
| 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 | 2.173494 |
| Al1 | N32 | 1.962080 |
| Al1 | N5 | 1.963913 |
| Al1 | N4 | 1.968238 |
| Al1 | N33 | 1.963898 |
| N2 | C9 | 1.311335 |
| N2 | C12 | 1.311021 |
| N3 | C27 | 1.311220 |
| N3 | C20 | 1.311220 |
| N4 | C40 | 1.369909 |
| N4 | C20 | 1.369877 |
| N5 | C9 | 1.368066 |
| N5 | C27 | 1.368472 |
| C6 | H7 | 1.084038 |
| C6 | C18 | 1.383399 |
| C6 | C13 | 1.401204 |
| C8 | C18 | 1.387819 |
| C8 | C10 | 1.393567 |
| C8 | C27 | 1.443797 |
| C9 | C10 | 1.443937 |
| C10 | C23 | 1.387908 |
| C11 | C16 | 1.387537 |
| C11 | C15 | 1.393532 |
| C11 | C12 | 1.444312 |
| C12 | N32 | 1.367454 |
| C13 | H14 | 1.084031 |
| C13 | C23 | 1.383344 |
| C15 | C21 | 1.387694 |
| C15 | C48 | 1.444355 |
| C16 | H17 | 1.083321 |
| C16 | C25 | 1.383596 |
| C18 | H19 | 1.083333 |
| C20 | C43 | 1.443029 |
| C21 | C28 | 1.383546 |
| C21 | H22 | 1.083333 |
| C23 | H24 | 1.083328 |
| C25 | C28 | 1.400957 |
| C25 | H26 | 1.084033 |
| C28 | H29 | 1.084030 |
| N30 | C37 | 1.311243 |
| N30 | C40 | 1.311207 |
| N31 | C55 | 1.311335 |
| N31 | C48 | 1.311063 |
| N32 | C48 | 1.367465 |
| N33 | C37 | 1.368378 |
| N33 | C55 | 1.368158 |
| C34 | H35 | 1.084033 |
| C34 | C41 | 1.401198 |
| C34 | C46 | 1.383396 |
| C36 | C38 | 1.393562 |
| C36 | C46 | 1.387787 |
| C36 | C55 | 1.443913 |
| C37 | C38 | 1.443832 |
| C38 | C51 | 1.387935 |
| C39 | C40 | 1.442986 |
| C39 | C44 | 1.388065 |
| C39 | C43 | 1.393926 |
| C41 | C51 | 1.383355 |
| C41 | H42 | 1.084037 |
| C43 | C49 | 1.388209 |
| C44 | H45 | 1.083306 |
| C44 | C53 | 1.383048 |
| C46 | H47 | 1.083321 |
| C49 | C56 | 1.382998 |
| C49 | H50 | 1.083314 |
| C51 | H52 | 1.083337 |
| C53 | C56 | 1.401486 |
| C53 | H54 | 1.084026 |
| C56 | H57 | 1.084024 |
| C59 | O60 | 1.155121 |
| C59 | O61 | 1.158065 |
Solvation input
| CPCM Dielectric | -0.01744874312508Eh |
Parameters: |
|
| Epsilon | 2.3832 |
| Refrac | 1.4010 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2558.75194433190381 | Eh |
| Nuclear Repulsion | 5736.78491584929816 | Eh |
| Electronic Energy | -8296.65572965574393 | Eh |
| One Electron Energy | -14917.70212331479888 | Eh |
| Two Electron Energy | 6621.04639365905587 | Eh |
| Potential Energy | -5111.48384655442896 | Eh |
| Kinetic Energy | 2552.73190222252515 | Eh |
| Virial Ratio | 2.00235827432726 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2558.75194433 | Eh |
| Final Single Point Energy | -2558.75194433 | |
| CPCM Dielectric | -0.01744874 | Eh |
| Nuclear Repulsion | 5736.78491585 | Eh |
Report data
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