GENERAL INFO
| Title: | /No_solvation/Cr(pc)Cl-CO2__assembly Cr(pc)Cl-CO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332034 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | C33H16ClCrN8O2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cr1 | Cl58 | 2.204554 |
| Cr1 | N32 | 1.975755 |
| Cr1 | N5 | 1.979266 |
| Cr1 | N4 | 1.983627 |
| Cr1 | N33 | 1.979204 |
| N2 | C9 | 1.316176 |
| N2 | C12 | 1.315408 |
| N3 | C27 | 1.315901 |
| N3 | C20 | 1.316138 |
| N4 | C40 | 1.365003 |
| N4 | C20 | 1.364907 |
| N5 | C9 | 1.362285 |
| N5 | C27 | 1.363449 |
| C6 | H7 | 1.083802 |
| C6 | C18 | 1.384164 |
| C6 | C13 | 1.399684 |
| C8 | C18 | 1.386422 |
| C8 | C10 | 1.397969 |
| C8 | C27 | 1.448104 |
| C9 | C10 | 1.448264 |
| C10 | C23 | 1.386517 |
| C11 | C16 | 1.386061 |
| C11 | C12 | 1.448805 |
| C11 | C15 | 1.397624 |
| C12 | N32 | 1.362491 |
| C13 | H14 | 1.083797 |
| C13 | C23 | 1.384111 |
| C15 | C21 | 1.386205 |
| C15 | C48 | 1.448832 |
| C16 | H17 | 1.082919 |
| C16 | C25 | 1.384425 |
| C18 | H19 | 1.082933 |
| C20 | C43 | 1.446589 |
| C21 | C28 | 1.384373 |
| C21 | H22 | 1.082932 |
| C23 | H24 | 1.082935 |
| C25 | C28 | 1.399382 |
| C25 | H26 | 1.083801 |
| C28 | H29 | 1.083802 |
| N30 | C40 | 1.316109 |
| N30 | C37 | 1.315911 |
| N31 | C55 | 1.316142 |
| N31 | C48 | 1.315439 |
| N32 | C48 | 1.362372 |
| N33 | C37 | 1.363326 |
| N33 | C55 | 1.362368 |
| C34 | C41 | 1.399674 |
| C34 | H35 | 1.083796 |
| C34 | C46 | 1.384168 |
| C36 | C55 | 1.448255 |
| C36 | C46 | 1.386369 |
| C36 | C38 | 1.397958 |
| C37 | C38 | 1.448138 |
| C38 | C51 | 1.386556 |
| C39 | C43 | 1.398396 |
| C39 | C44 | 1.386912 |
| C39 | C40 | 1.446587 |
| C41 | H42 | 1.083804 |
| C41 | C51 | 1.384118 |
| C43 | C49 | 1.387045 |
| C44 | H45 | 1.082893 |
| C44 | C53 | 1.383516 |
| C46 | H47 | 1.082919 |
| C49 | C56 | 1.383466 |
| C49 | H50 | 1.082907 |
| C51 | H52 | 1.082948 |
| C53 | C56 | 1.400246 |
| C53 | H54 | 1.083791 |
| C56 | H57 | 1.083793 |
| C59 | O60 | 1.151031 |
| C59 | O61 | 1.162522 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3360.56871079874736 | Eh |
| Nuclear Repulsion | 6242.34636933481943 | Eh |
| Electronic Energy | -9604.11704819603619 | Eh |
| One Electron Energy | -17026.67656376757805 | Eh |
| Two Electron Energy | 7422.55951557154185 | Eh |
| Potential Energy | -6714.45347402433981 | Eh |
| Kinetic Energy | 3353.88476322559200 | Eh |
| Virial Ratio | 2.00199289720578 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3360.5687108 | Eh |
| Final Single Point Energy | -3360.5687108 | |
| Nuclear Repulsion | 6242.34636933 | Eh |
| <S^2> | 4.595 | (expected value: 3.75) |
Report data
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