GENERAL INFO
| Title: | /No_solvation/Al(pc)Cl-CO2__assembly Al(pc)Cl-CO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332040 |
| 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 | N32 | 1.962406 |
| Al1 | N5 | 1.965397 |
| Al1 | Cl58 | 2.152153 |
| Al1 | N33 | 1.965479 |
| Al1 | N4 | 1.969424 |
| N2 | C9 | 1.311548 |
| N2 | C12 | 1.311116 |
| N3 | C27 | 1.311493 |
| N3 | C20 | 1.311492 |
| N4 | C40 | 1.370311 |
| N4 | C20 | 1.370227 |
| N5 | C9 | 1.368099 |
| N5 | C27 | 1.368695 |
| C6 | H7 | 1.083791 |
| C6 | C18 | 1.383064 |
| C6 | C13 | 1.401257 |
| C8 | C10 | 1.393218 |
| C8 | C18 | 1.387483 |
| C8 | C27 | 1.443465 |
| C9 | C10 | 1.443623 |
| C10 | C23 | 1.387553 |
| C11 | C16 | 1.387172 |
| C11 | C15 | 1.393001 |
| C11 | C12 | 1.444037 |
| C12 | N32 | 1.367880 |
| C13 | H14 | 1.083789 |
| C13 | C23 | 1.383021 |
| C15 | C21 | 1.387316 |
| C15 | C48 | 1.444073 |
| C16 | H17 | 1.082809 |
| C16 | C25 | 1.383270 |
| C18 | H19 | 1.082822 |
| C20 | C43 | 1.442136 |
| C21 | C28 | 1.383223 |
| C21 | H22 | 1.082823 |
| C23 | H24 | 1.082824 |
| C25 | C28 | 1.400999 |
| C25 | H26 | 1.083793 |
| C28 | H29 | 1.083793 |
| N30 | C40 | 1.311453 |
| N30 | C37 | 1.311507 |
| N31 | C55 | 1.311543 |
| N31 | C48 | 1.311128 |
| N32 | C48 | 1.367828 |
| N33 | C37 | 1.368698 |
| N33 | C55 | 1.368205 |
| C34 | C41 | 1.401268 |
| C34 | H35 | 1.083789 |
| C34 | C46 | 1.383052 |
| C36 | C55 | 1.443580 |
| C36 | C46 | 1.387450 |
| C36 | C38 | 1.393226 |
| C37 | C38 | 1.443442 |
| C38 | C51 | 1.387624 |
| C39 | C40 | 1.442117 |
| C39 | C43 | 1.393361 |
| C39 | C44 | 1.387704 |
| C41 | H42 | 1.083794 |
| C41 | C51 | 1.383002 |
| C43 | C49 | 1.387827 |
| C44 | C53 | 1.382565 |
| C44 | H45 | 1.082768 |
| C46 | H47 | 1.082809 |
| C49 | C56 | 1.382520 |
| C49 | H50 | 1.082785 |
| C51 | H52 | 1.082834 |
| C53 | C56 | 1.401633 |
| C53 | H54 | 1.083782 |
| C56 | H57 | 1.083784 |
| C59 | O61 | 1.158514 |
| C59 | O60 | 1.155000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2558.70806840687737 | Eh |
| Nuclear Repulsion | 5754.37757293993491 | Eh |
| Electronic Energy | -8314.24940064294242 | Eh |
| One Electron Energy | -14952.08567511910405 | Eh |
| Two Electron Energy | 6637.83627447616163 | Eh |
| Potential Energy | -5111.48678575594386 | Eh |
| Kinetic Energy | 2552.77871734906648 | Eh |
| Virial Ratio | 2.00232270467374 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2558.70806841 | Eh |
| Final Single Point Energy | -2558.70806841 | |
| Nuclear Repulsion | 5754.37757294 | Eh |
Report data
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