GENERAL INFO
| Title: | /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_2_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494298 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H33F3FeNiO3P2S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.425839 |
| C1 | H6 | 1.081793 |
| C1 | C5 | 1.425404 |
| C1 | Fe19 | 2.054970 |
| C2 | H7 | 1.081302 |
| C2 | Fe19 | 2.031594 |
| C2 | C3 | 1.438944 |
| C3 | C4 | 1.437815 |
| C3 | Fe19 | 2.042733 |
| C3 | P20 | 1.833610 |
| C4 | C5 | 1.426897 |
| C4 | Fe19 | 2.045254 |
| C4 | H8 | 1.080898 |
| C5 | H9 | 1.082033 |
| C5 | Fe19 | 2.057326 |
| C10 | C11 | 1.426925 |
| C10 | C12 | 1.427241 |
| C10 | H13 | 1.082161 |
| C10 | Fe19 | 2.057664 |
| C11 | C14 | 1.425495 |
| C11 | H15 | 1.081816 |
| C11 | Fe19 | 2.056807 |
| C12 | H17 | 1.081169 |
| C12 | C16 | 1.436950 |
| C12 | Fe19 | 2.043384 |
| C14 | H18 | 1.082993 |
| C14 | C16 | 1.440009 |
| C14 | Fe19 | 2.031826 |
| C16 | P21 | 1.822088 |
| C16 | Fe19 | 2.031878 |
| P20 | C33 | 1.851082 |
| P20 | C22 | 1.839240 |
| P20 | Ni66 | 2.164416 |
| P21 | C55 | 1.842868 |
| P21 | C44 | 1.843406 |
| P21 | Ni66 | 2.154059 |
| C22 | C24 | 1.394960 |
| C22 | C23 | 1.400349 |
| C23 | H26 | 1.087298 |
| C23 | C25 | 1.389531 |
| C24 | H28 | 1.086899 |
| C24 | C27 | 1.392322 |
| C25 | C29 | 1.394280 |
| C25 | H30 | 1.086477 |
| C27 | H31 | 1.085809 |
| C27 | C29 | 1.389895 |
| C29 | H32 | 1.086416 |
| C33 | C35 | 1.400438 |
| C33 | C34 | 1.397341 |
| C34 | C36 | 1.392412 |
| C34 | H37 | 1.084140 |
| C35 | H39 | 1.085760 |
| C35 | C38 | 1.388859 |
| C36 | H41 | 1.086704 |
| C36 | C40 | 1.389811 |
| C38 | C40 | 1.393134 |
| C38 | H42 | 1.086459 |
| C40 | H43 | 1.086245 |
| C44 | C45 | 1.400895 |
| C44 | C46 | 1.397234 |
| C45 | C47 | 1.389030 |
| C45 | H48 | 1.088048 |
| C46 | C49 | 1.392725 |
| C46 | H50 | 1.086397 |
| C47 | H52 | 1.086403 |
| C47 | C51 | 1.393652 |
| C49 | H53 | 1.086487 |
| C49 | C51 | 1.390883 |
| C51 | H54 | 1.086101 |
| C55 | C57 | 1.396770 |
| C55 | C56 | 1.398444 |
| C56 | C58 | 1.390359 |
| C56 | H59 | 1.087379 |
| C57 | H61 | 1.089148 |
| C57 | C60 | 1.392487 |
| C58 | C62 | 1.393874 |
| C58 | H63 | 1.086439 |
| C60 | H64 | 1.086431 |
| C60 | C62 | 1.391277 |
| C62 | H65 | 1.086387 |
| Ni66 | C73 | 2.049528 |
| Ni66 | C72 | 2.007705 |
| C67 | C69 | 1.376377 |
| C67 | C68 | 1.418106 |
| C67 | H76 | 1.085841 |
| C68 | H71 | 1.083819 |
| C68 | C70 | 1.363815 |
| C69 | H75 | 1.087319 |
| C69 | C72 | 1.429226 |
| C70 | C73 | 1.418472 |
| C70 | O78 | 1.418101 |
| C72 | H74 | 1.088273 |
| C72 | C73 | 1.437287 |
| C73 | H77 | 1.087921 |
| O78 | S79 | 1.639865 |
| S79 | O81 | 1.455784 |
| S79 | C82 | 1.900319 |
| S79 | O80 | 1.458934 |
| C82 | F83 | 1.332938 |
| C82 | F85 | 1.335209 |
| C82 | F84 | 1.333353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5959.99882522283406 | Eh |
| Nuclear Repulsion | 10259.82918537662954 | Eh |
| Electronic Energy | -16219.82801059946360 | Eh |
| One Electron Energy | -28674.00815606008837 | Eh |
| Two Electron Energy | 12454.18014546062477 | Eh |
| Potential Energy | -11903.00646901060463 | Eh |
| Kinetic Energy | 5943.00764378777058 | Eh |
| Virial Ratio | 2.00285902062617 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.634437033 | -22.366231278 | 2.268205755 |
| y | 5.690888001 | -5.890490534 | -0.199602534 |
| z | -31.619525437 | 31.134563929 | -0.484961507 |
| μ [Debye] | 5.917416117 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5959.99882522 | Eh |
| Dispersion correction | -0.06293465 | Eh |
| Final Single Point Energy | -5960.01991739 | Eh |
| Nuclear Repulsion | 10259.82918538 | Eh |
| Zero point vibrational energy | 0.63315658 | Eh |
| Total enthalpy | -5959.33858913 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08011969 | Eh |
| Rotational entropy | 0.01858798 | Eh |
| Translational entropy | 0.02188415 | Eh |
| Final entropy | 0.12059182 | Eh |
| Final Gibbs free energy | -5959.45918096 | Eh |
Report data
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