GENERAL INFO
| Title: | /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_6_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494302 |
| 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 | 1.425236 |
| C1 | H6 | 1.081744 |
| C1 | C5 | 1.426553 |
| C1 | Fe19 | 2.058270 |
| C2 | H7 | 1.082700 |
| C2 | C3 | 1.440151 |
| C2 | Fe19 | 2.033936 |
| C3 | P20 | 1.820686 |
| C3 | C4 | 1.436816 |
| C3 | Fe19 | 2.034674 |
| C4 | C5 | 1.426862 |
| C4 | Fe19 | 2.044363 |
| C4 | H8 | 1.081161 |
| C5 | H9 | 1.082190 |
| C5 | Fe19 | 2.058189 |
| C10 | C11 | 1.425584 |
| C10 | C12 | 1.426493 |
| C10 | H13 | 1.082078 |
| C10 | Fe19 | 2.058333 |
| C11 | C14 | 1.425567 |
| C11 | H15 | 1.081803 |
| C11 | Fe19 | 2.055802 |
| C12 | H17 | 1.080930 |
| C12 | C16 | 1.437087 |
| C12 | Fe19 | 2.045962 |
| C14 | H18 | 1.081701 |
| C14 | C16 | 1.439543 |
| C14 | Fe19 | 2.031760 |
| C16 | P21 | 1.828456 |
| C16 | Fe19 | 2.040033 |
| P20 | C22 | 1.840022 |
| P20 | C33 | 1.840144 |
| P20 | Ni66 | 2.164683 |
| P21 | C55 | 1.837522 |
| P21 | Ni66 | 2.162702 |
| P21 | C44 | 1.841755 |
| C22 | C23 | 1.398622 |
| C22 | C24 | 1.397592 |
| C23 | H26 | 1.087324 |
| C23 | C25 | 1.390484 |
| C24 | C27 | 1.392027 |
| C24 | H28 | 1.090348 |
| C25 | H30 | 1.086376 |
| C25 | C29 | 1.393687 |
| C27 | C29 | 1.391334 |
| C27 | H31 | 1.086304 |
| C29 | H32 | 1.086388 |
| C33 | C35 | 1.397277 |
| C33 | C34 | 1.400751 |
| C34 | H37 | 1.087469 |
| C34 | C36 | 1.389416 |
| C35 | H39 | 1.086597 |
| C35 | C38 | 1.392208 |
| C36 | C40 | 1.393304 |
| C36 | H41 | 1.086419 |
| C38 | H42 | 1.086424 |
| C38 | C40 | 1.391303 |
| C40 | H43 | 1.086088 |
| C44 | C45 | 1.398408 |
| C44 | C46 | 1.398012 |
| C45 | C47 | 1.390347 |
| C45 | H48 | 1.086387 |
| C46 | C49 | 1.390342 |
| C46 | H50 | 1.086319 |
| C47 | H52 | 1.086287 |
| C47 | C51 | 1.391085 |
| C49 | H53 | 1.086370 |
| C49 | C51 | 1.391230 |
| C51 | H54 | 1.085812 |
| C55 | C56 | 1.399259 |
| C55 | C57 | 1.396258 |
| C56 | C58 | 1.389981 |
| C56 | H59 | 1.087329 |
| C57 | H61 | 1.089175 |
| C57 | C60 | 1.392493 |
| C58 | C62 | 1.394056 |
| C58 | H63 | 1.086409 |
| C60 | H64 | 1.086268 |
| C60 | C62 | 1.390877 |
| C62 | H65 | 1.086449 |
| Ni66 | C72 | 1.999517 |
| Ni66 | C71 | 1.998558 |
| C67 | C68 | 1.420676 |
| C67 | C69 | 1.368517 |
| C67 | H76 | 1.085933 |
| C68 | H75 | 1.085936 |
| C68 | C70 | 1.371752 |
| C69 | H77 | 1.085979 |
| C69 | C71 | 1.425495 |
| C70 | C72 | 1.430470 |
| C70 | H74 | 1.086951 |
| C71 | O78 | 1.445494 |
| C71 | C72 | 1.439622 |
| C72 | H73 | 1.088723 |
| O78 | S79 | 1.643478 |
| S79 | C82 | 1.898161 |
| S79 | O80 | 1.456007 |
| S79 | O81 | 1.457194 |
| C82 | F84 | 1.335330 |
| C82 | F85 | 1.337654 |
| C82 | F83 | 1.337105 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5960.00077209777191 | Eh |
| Nuclear Repulsion | 10455.77634389735431 | Eh |
| Electronic Energy | -16415.77711599512259 | Eh |
| One Electron Energy | -29066.08095799947478 | Eh |
| Two Electron Energy | 12650.30384200435037 | Eh |
| Potential Energy | -11902.99241917630388 | Eh |
| Kinetic Energy | 5942.99164707853197 | Eh |
| Virial Ratio | 2.00286204760655 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.170865871 | -19.594609842 | 2.576256029 |
| y | 18.603718648 | -18.698791415 | -0.095072767 |
| z | 1.335538754 | -0.540743348 | 0.794795406 |
| μ [Debye] | 6.857125489 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5960.0007721 | Eh |
| Dispersion correction | -0.06318441 | Eh |
| Final Single Point Energy | -5960.02285889 | Eh |
| Nuclear Repulsion | 10455.7763439 | Eh |
| Zero point vibrational energy | 0.63267437 | Eh |
| Total enthalpy | -5959.34190878 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08054658 | Eh |
| Rotational entropy | 0.0184911 | Eh |
| Translational entropy | 0.02188415 | Eh |
| Final entropy | 0.12092183 | Eh |
| Final Gibbs free energy | -5959.46283061 | Eh |
Report data
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