GENERAL INFO
| Title: | /No_solvation/Mg(pc)-CO2__assembly Mg(pc)-CO2_frequencies |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332025 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | C33H16MgN8O2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mg1 | N5 | 1.999040 |
| Mg1 | N32 | 1.995032 |
| Mg1 | O60 | 2.327420 |
| Mg1 | N33 | 1.998947 |
| Mg1 | N4 | 2.005355 |
| N2 | C9 | 1.323417 |
| N2 | C12 | 1.322281 |
| N3 | C20 | 1.323419 |
| N3 | C27 | 1.322762 |
| N4 | C20 | 1.360442 |
| N4 | C40 | 1.360571 |
| N5 | C9 | 1.358276 |
| N5 | C27 | 1.359584 |
| C6 | H7 | 1.083912 |
| C6 | C18 | 1.384926 |
| C6 | C13 | 1.398872 |
| C8 | C27 | 1.453412 |
| C8 | C18 | 1.386115 |
| C8 | C10 | 1.401135 |
| C9 | C10 | 1.453578 |
| C10 | C23 | 1.386184 |
| C11 | C16 | 1.385788 |
| C11 | C12 | 1.454150 |
| C11 | C15 | 1.400878 |
| C12 | N32 | 1.358727 |
| C13 | H14 | 1.083910 |
| C13 | C23 | 1.384874 |
| C15 | C48 | 1.454088 |
| C15 | C21 | 1.385880 |
| C16 | H17 | 1.083138 |
| C16 | C25 | 1.385171 |
| C18 | H19 | 1.083155 |
| C20 | C43 | 1.452131 |
| C21 | H22 | 1.083147 |
| C21 | C28 | 1.385114 |
| C23 | H24 | 1.083161 |
| C25 | H26 | 1.083909 |
| C25 | C28 | 1.398608 |
| C28 | H29 | 1.083914 |
| N30 | C40 | 1.323374 |
| N30 | C37 | 1.322786 |
| N31 | C55 | 1.323358 |
| N31 | C48 | 1.322326 |
| N32 | C48 | 1.358606 |
| N33 | C37 | 1.359448 |
| N33 | C55 | 1.358378 |
| C34 | H35 | 1.083913 |
| C34 | C46 | 1.384938 |
| C34 | C41 | 1.398865 |
| C36 | C46 | 1.386056 |
| C36 | C55 | 1.453608 |
| C36 | C38 | 1.401120 |
| C37 | C38 | 1.453407 |
| C38 | C51 | 1.386235 |
| C39 | C44 | 1.386599 |
| C39 | C40 | 1.452119 |
| C39 | C43 | 1.401718 |
| C41 | C51 | 1.384872 |
| C41 | H42 | 1.083918 |
| C43 | C49 | 1.386729 |
| C44 | H45 | 1.083129 |
| C44 | C53 | 1.384335 |
| C46 | H47 | 1.083140 |
| C49 | H50 | 1.083138 |
| C49 | C56 | 1.384288 |
| C51 | H52 | 1.083179 |
| C53 | H54 | 1.083907 |
| C53 | C56 | 1.399377 |
| C56 | H57 | 1.083901 |
| C58 | O59 | 1.148472 |
| C58 | O60 | 1.164521 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2054.40171618842078 | Eh |
| Nuclear Repulsion | 5103.33828520009320 | Eh |
| Electronic Energy | -7157.74008174791561 | Eh |
| One Electron Energy | -12960.32129773252564 | Eh |
| Two Electron Energy | 5802.58121598461003 | Eh |
| Potential Energy | -4100.08688065038496 | Eh |
| Kinetic Energy | 2045.68516446196418 | Eh |
| Virial Ratio | 2.00426094487944 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.40171619 | Eh |
| Final Single Point Energy | -2054.50215078 | |
| Nuclear Repulsion | 5103.3382852 | Eh |
| Zero point vibrational energy | 0.43013812 | Eh |
| Total enthalpy | -2054.03953367 | Eh |
| Final Gibbs free energy | -2054.12992636 | Eh |
Report data
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