GENERAL INFO
| Title: | /Acetonitrile_solvation_model/Mg(pc)-CO2__assembly_in_MeCN Mg(pc)_unrelaxed_fragment |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332054 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | C32H16MgN8 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Mg1 | N32 | 1.998019 |
| Mg1 | N5 | 1.999683 |
| Mg1 | N4 | 2.002226 |
| Mg1 | N33 | 1.999833 |
| N2 | C9 | 1.324609 |
| N2 | C12 | 1.324390 |
| N3 | C27 | 1.324473 |
| N3 | C20 | 1.324419 |
| N4 | C20 | 1.356764 |
| N4 | C40 | 1.356903 |
| N5 | C9 | 1.355098 |
| N5 | C27 | 1.355332 |
| C6 | H7 | 1.084173 |
| C6 | C18 | 1.386590 |
| C6 | C13 | 1.398806 |
| C8 | C18 | 1.386812 |
| C8 | C10 | 1.402634 |
| C8 | C27 | 1.455829 |
| C9 | C10 | 1.456016 |
| C10 | C23 | 1.386933 |
| C11 | C12 | 1.456213 |
| C11 | C16 | 1.386717 |
| C11 | C15 | 1.402654 |
| C12 | N32 | 1.354871 |
| C13 | H14 | 1.084163 |
| C13 | C23 | 1.386531 |
| C15 | C21 | 1.386858 |
| C15 | C48 | 1.456216 |
| C16 | C25 | 1.386676 |
| C16 | H17 | 1.083969 |
| C18 | H19 | 1.083971 |
| C20 | C43 | 1.455160 |
| C21 | C28 | 1.386613 |
| C21 | H22 | 1.083983 |
| C23 | H24 | 1.083978 |
| C25 | C28 | 1.398709 |
| C25 | H26 | 1.084169 |
| C28 | H29 | 1.084162 |
| N30 | C37 | 1.324484 |
| N30 | C40 | 1.324377 |
| N31 | C55 | 1.324575 |
| N31 | C48 | 1.324428 |
| N32 | C48 | 1.354754 |
| N33 | C37 | 1.355249 |
| N33 | C55 | 1.355260 |
| C34 | C41 | 1.398814 |
| C34 | H35 | 1.084170 |
| C34 | C46 | 1.386585 |
| C36 | C38 | 1.402628 |
| C36 | C46 | 1.386810 |
| C36 | C55 | 1.456004 |
| C37 | C38 | 1.455816 |
| C38 | C51 | 1.386953 |
| C39 | C43 | 1.402792 |
| C39 | C40 | 1.455145 |
| C39 | C44 | 1.387073 |
| C41 | C51 | 1.386520 |
| C41 | H42 | 1.084166 |
| C43 | C49 | 1.387216 |
| C44 | C53 | 1.386284 |
| C44 | H45 | 1.083954 |
| C46 | H47 | 1.083966 |
| C49 | C56 | 1.386224 |
| C49 | H50 | 1.083965 |
| C51 | H52 | 1.083982 |
| C53 | C56 | 1.399086 |
| C53 | H54 | 1.084168 |
| C56 | H57 | 1.084160 |
Solvation input
| CPCM Dielectric | -0.04003673971967Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1867.48409494562657 | Eh |
| Nuclear Repulsion | 4412.12165302691938 | Eh |
| Electronic Energy | -6280.55471064125959 | Eh |
| One Electron Energy | -11320.80424722892531 | Eh |
| Two Electron Energy | 5040.24953658766572 | Eh |
| Potential Energy | -3729.92290649644019 | Eh |
| Kinetic Energy | 1862.43881155081385 | Eh |
| Virial Ratio | 2.00270896598778 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1867.48409495 | Eh |
| Final Single Point Energy | -1867.48409495 | |
| CPCM Dielectric | -0.04003674 | Eh |
| Nuclear Repulsion | 4412.12165303 | Eh |
Report data
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