GENERAL INFO
| Title: | /Acetonitrile_solvation_model/Zn(pc)-CO2__assembly_in_MeCN Zn(pc)_unrelaxed_fragment |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332051 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | C32H16N8Zn |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | N32 | 1.986990 |
| Zn1 | N5 | 1.988777 |
| Zn1 | N4 | 1.993043 |
| Zn1 | N33 | 1.988929 |
| N2 | C12 | 1.321302 |
| N2 | C9 | 1.321505 |
| N3 | C27 | 1.321356 |
| N3 | C20 | 1.321282 |
| N4 | C20 | 1.357492 |
| N4 | C40 | 1.357602 |
| N5 | C9 | 1.356365 |
| N5 | C27 | 1.356557 |
| C6 | H7 | 1.084136 |
| C6 | C18 | 1.386267 |
| C6 | C13 | 1.399070 |
| C8 | C18 | 1.386899 |
| C8 | C27 | 1.454214 |
| C8 | C10 | 1.401256 |
| C9 | C10 | 1.454371 |
| C10 | C23 | 1.387052 |
| C11 | C16 | 1.386836 |
| C11 | C12 | 1.454448 |
| C11 | C15 | 1.401312 |
| C12 | N32 | 1.356238 |
| C13 | H14 | 1.084126 |
| C13 | C23 | 1.386221 |
| C15 | C21 | 1.386985 |
| C15 | C48 | 1.454499 |
| C16 | H17 | 1.083886 |
| C16 | C25 | 1.386324 |
| C18 | H19 | 1.083884 |
| C20 | C43 | 1.453772 |
| C21 | C28 | 1.386272 |
| C21 | H22 | 1.083896 |
| C23 | H24 | 1.083895 |
| C25 | C28 | 1.399004 |
| C25 | H26 | 1.084133 |
| C28 | H29 | 1.084126 |
| N30 | C40 | 1.321261 |
| N30 | C37 | 1.321351 |
| N31 | C55 | 1.321477 |
| N31 | C48 | 1.321305 |
| N32 | C48 | 1.356129 |
| N33 | C37 | 1.356495 |
| N33 | C55 | 1.356484 |
| C34 | C46 | 1.386268 |
| C34 | C41 | 1.399074 |
| C34 | H35 | 1.084134 |
| C36 | C46 | 1.386898 |
| C36 | C55 | 1.454294 |
| C36 | C38 | 1.401247 |
| C37 | C38 | 1.454266 |
| C38 | C51 | 1.387062 |
| C39 | C40 | 1.453706 |
| C39 | C44 | 1.387078 |
| C39 | C43 | 1.401443 |
| C41 | H42 | 1.084127 |
| C41 | C51 | 1.386211 |
| C43 | C49 | 1.387240 |
| C44 | C53 | 1.386054 |
| C44 | H45 | 1.083875 |
| C46 | H47 | 1.083882 |
| C49 | H50 | 1.083886 |
| C49 | C56 | 1.386004 |
| C51 | H52 | 1.083897 |
| C53 | C56 | 1.399262 |
| C53 | H54 | 1.084133 |
| C56 | H57 | 1.084123 |
Solvation input
| CPCM Dielectric | -0.02749776251016Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3446.64582716949735 | Eh |
| Nuclear Repulsion | 5068.09971077671526 | Eh |
| Electronic Energy | -8515.77760470256908 | Eh |
| One Electron Energy | -14835.61709046215219 | Eh |
| Two Electron Energy | 6319.83948575958220 | Eh |
| Potential Energy | -6886.72538232400075 | Eh |
| Kinetic Energy | 3440.07955515450385 | Eh |
| Virial Ratio | 2.00190875586152 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3446.64582717 | Eh |
| Final Single Point Energy | -3446.64582717 | |
| CPCM Dielectric | -0.02749776 | Eh |
| Nuclear Repulsion | 5068.09971078 | Eh |
Report data
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