GENERAL INFO
| Title: | /No_solvation/Mg(pc)-CO2__assembly Mg(pc)-CO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332028 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | C33H16MgN8O2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mg1 | N5 | 1.999040 |
| Mg1 | N32 | 1.995033 |
| Mg1 | N4 | 2.005357 |
| Mg1 | N33 | 1.998948 |
| Mg1 | O60 | 2.327417 |
| N2 | C12 | 1.322282 |
| N2 | C9 | 1.323417 |
| N3 | C27 | 1.322763 |
| N3 | C20 | 1.323424 |
| N4 | C20 | 1.360443 |
| N4 | C40 | 1.360565 |
| N5 | C9 | 1.358282 |
| N5 | C27 | 1.359578 |
| C6 | C13 | 1.398867 |
| C6 | H7 | 1.083916 |
| C6 | C18 | 1.384930 |
| C8 | C10 | 1.401134 |
| C8 | C18 | 1.386118 |
| C8 | C27 | 1.453413 |
| C9 | C10 | 1.453583 |
| C10 | C23 | 1.386179 |
| C11 | C12 | 1.454147 |
| C11 | C16 | 1.385792 |
| C11 | C15 | 1.400879 |
| C12 | N32 | 1.358725 |
| C13 | H14 | 1.083908 |
| C13 | C23 | 1.384879 |
| C15 | C21 | 1.385879 |
| C15 | C48 | 1.454091 |
| C16 | H17 | 1.083139 |
| C16 | C25 | 1.385170 |
| C18 | H19 | 1.083155 |
| C20 | C43 | 1.452128 |
| C21 | C28 | 1.385116 |
| C21 | H22 | 1.083151 |
| C23 | H24 | 1.083154 |
| C25 | C28 | 1.398604 |
| C25 | H26 | 1.083910 |
| C28 | H29 | 1.083911 |
| N30 | C40 | 1.323379 |
| N30 | C37 | 1.322787 |
| N31 | C48 | 1.322326 |
| N31 | C55 | 1.323362 |
| N32 | C48 | 1.358604 |
| N33 | C55 | 1.358373 |
| N33 | C37 | 1.359448 |
| C34 | C46 | 1.384934 |
| C34 | C41 | 1.398865 |
| C34 | H35 | 1.083907 |
| C36 | C46 | 1.386060 |
| C36 | C38 | 1.401129 |
| C36 | C55 | 1.453600 |
| C37 | C38 | 1.453408 |
| C38 | C51 | 1.386233 |
| C39 | C44 | 1.386598 |
| C39 | C43 | 1.401715 |
| C39 | C40 | 1.452122 |
| C41 | C51 | 1.384878 |
| C41 | H42 | 1.083917 |
| C43 | C49 | 1.386728 |
| C44 | C53 | 1.384343 |
| C44 | H45 | 1.083127 |
| C46 | H47 | 1.083140 |
| C49 | H50 | 1.083139 |
| C49 | C56 | 1.384291 |
| C51 | H52 | 1.083169 |
| C53 | C56 | 1.399378 |
| C53 | H54 | 1.083902 |
| C56 | H57 | 1.083903 |
| C58 | O60 | 1.164526 |
| C58 | O59 | 1.148467 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2056.06300430330157 | Eh |
| Nuclear Repulsion | 5103.33761765821782 | Eh |
| Electronic Energy | -7160.49872735231747 | Eh |
| One Electron Energy | -12958.68017676722411 | Eh |
| Two Electron Energy | 5798.18144941490664 | Eh |
| Potential Energy | -4106.80762317111839 | Eh |
| Kinetic Energy | 2050.74461886781728 | Eh |
| Virial Ratio | 2.00259339236419 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2056.0630043 | Eh |
| Final Single Point Energy | -2056.0630043 | |
| Nuclear Repulsion | 5103.33761766 | Eh |
Report data
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