GENERAL INFO
| Title: | /No_solvation/Zn(pc)-CO2_assembly Zn(pc)_unrelaxed_fragment |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332017 |
| 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 | 1.981932 |
| Zn1 | N5 | 1.985528 |
| Zn1 | N4 | 1.993289 |
| Zn1 | N33 | 1.985546 |
| N2 | C12 | 1.320075 |
| N2 | C9 | 1.320822 |
| N3 | C27 | 1.320516 |
| N3 | C20 | 1.320831 |
| N4 | C20 | 1.360129 |
| N4 | C40 | 1.360224 |
| N5 | C9 | 1.358393 |
| N5 | C27 | 1.359164 |
| C6 | H7 | 1.083885 |
| C6 | C18 | 1.384836 |
| C6 | C13 | 1.398898 |
| C8 | C18 | 1.386083 |
| C8 | C27 | 1.452682 |
| C8 | C10 | 1.400237 |
| C9 | C10 | 1.452903 |
| C10 | C23 | 1.386172 |
| C11 | C16 | 1.385802 |
| C11 | C12 | 1.453299 |
| C11 | C15 | 1.400133 |
| C12 | N32 | 1.358358 |
| C13 | H14 | 1.083881 |
| C13 | C23 | 1.384797 |
| C15 | C21 | 1.385937 |
| C15 | C48 | 1.453325 |
| C16 | H17 | 1.083099 |
| C16 | C25 | 1.385034 |
| C18 | H19 | 1.083115 |
| C20 | C43 | 1.451580 |
| C21 | C28 | 1.384987 |
| C21 | H22 | 1.083112 |
| C23 | H24 | 1.083112 |
| C25 | C28 | 1.398668 |
| C25 | H26 | 1.083882 |
| C28 | H29 | 1.083881 |
| N30 | C40 | 1.320812 |
| N30 | C37 | 1.320515 |
| N31 | C55 | 1.320801 |
| N31 | C48 | 1.320088 |
| N32 | C48 | 1.358269 |
| N33 | C37 | 1.359082 |
| N33 | C55 | 1.358470 |
| C34 | C46 | 1.384844 |
| C34 | C41 | 1.398895 |
| C34 | H35 | 1.083882 |
| C36 | C46 | 1.386025 |
| C36 | C55 | 1.452866 |
| C36 | C38 | 1.400235 |
| C37 | C38 | 1.452725 |
| C38 | C51 | 1.386227 |
| C39 | C43 | 1.400521 |
| C39 | C44 | 1.386320 |
| C39 | C40 | 1.451539 |
| C41 | H42 | 1.083885 |
| C41 | C51 | 1.384789 |
| C43 | C49 | 1.386465 |
| C44 | H45 | 1.083073 |
| C44 | C53 | 1.384373 |
| C46 | H47 | 1.083099 |
| C49 | C56 | 1.384326 |
| C49 | H50 | 1.083085 |
| C51 | H52 | 1.083128 |
| C53 | C56 | 1.399238 |
| C53 | H54 | 1.083875 |
| C56 | H57 | 1.083875 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3446.59747363119186 | Eh |
| Nuclear Repulsion | 5071.24616568656620 | Eh |
| Electronic Energy | -8518.92808012744354 | Eh |
| One Electron Energy | -14840.90650810437364 | Eh |
| Two Electron Energy | 6321.97842797692920 | Eh |
| Potential Energy | -6886.72850076477516 | Eh |
| Kinetic Energy | 3440.13102713358330 | Eh |
| Virial Ratio | 2.00187970936183 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3446.59747363 | Eh |
| Final Single Point Energy | -3446.59747363 | |
| Nuclear Repulsion | 5071.24616569 | Eh |
Report data
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