GENERAL INFO
| Title: | /5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A6_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494203 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C40H32F3FeNNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.424890 |
| C1 | H6 | 1.081917 |
| C1 | C5 | 1.426795 |
| C1 | Fe19 | 2.058477 |
| C2 | C3 | 1.438302 |
| C2 | H7 | 1.081791 |
| C2 | Fe19 | 2.043320 |
| C3 | C4 | 1.436478 |
| C3 | P20 | 1.819006 |
| C3 | Fe19 | 2.033487 |
| C4 | C5 | 1.425756 |
| C4 | Fe19 | 2.041819 |
| C4 | H8 | 1.081423 |
| C5 | H9 | 1.082154 |
| C5 | Fe19 | 2.055982 |
| C10 | C12 | 1.425970 |
| C10 | Fe19 | 2.055785 |
| C10 | H13 | 1.081919 |
| C10 | C11 | 1.427022 |
| C11 | Fe19 | 2.049807 |
| C11 | H15 | 1.081914 |
| C11 | C14 | 1.426893 |
| C12 | Fe19 | 2.053907 |
| C12 | C16 | 1.433627 |
| C12 | H17 | 1.081636 |
| C14 | Fe19 | 2.033483 |
| C14 | C16 | 1.439014 |
| C14 | H18 | 1.082309 |
| C16 | Fe19 | 2.042166 |
| C16 | P21 | 1.826063 |
| P20 | C33 | 1.833942 |
| P20 | Ni66 | 2.181209 |
| P20 | C22 | 1.839813 |
| P21 | C55 | 1.841302 |
| P21 | C44 | 1.838719 |
| P21 | Ni66 | 2.216219 |
| C22 | C23 | 1.398628 |
| C22 | C24 | 1.395408 |
| C23 | C25 | 1.390580 |
| C23 | H26 | 1.087192 |
| C24 | H28 | 1.086549 |
| C24 | C27 | 1.391704 |
| C25 | H30 | 1.086351 |
| C25 | C29 | 1.393412 |
| C27 | C29 | 1.391309 |
| C27 | H31 | 1.086508 |
| C29 | H32 | 1.086406 |
| C33 | C34 | 1.398960 |
| C33 | C35 | 1.395677 |
| C34 | C36 | 1.387858 |
| C34 | H37 | 1.086044 |
| C35 | H39 | 1.085514 |
| C35 | C38 | 1.391411 |
| C36 | H41 | 1.086074 |
| C36 | C40 | 1.392913 |
| C38 | H42 | 1.086007 |
| C38 | C40 | 1.389597 |
| C40 | H43 | 1.086314 |
| C44 | C46 | 1.399286 |
| C44 | C45 | 1.397029 |
| C45 | H48 | 1.086912 |
| C45 | C47 | 1.391667 |
| C46 | C49 | 1.390592 |
| C46 | H50 | 1.086847 |
| C47 | C51 | 1.391444 |
| C47 | H52 | 1.086313 |
| C49 | H53 | 1.086283 |
| C49 | C51 | 1.393081 |
| C51 | H54 | 1.086383 |
| C55 | C57 | 1.400089 |
| C55 | C56 | 1.396397 |
| C56 | H59 | 1.085772 |
| C56 | C58 | 1.392261 |
| C57 | C60 | 1.390453 |
| C57 | H61 | 1.086600 |
| C58 | H63 | 1.086369 |
| C58 | C62 | 1.391287 |
| C60 | H64 | 1.086185 |
| C60 | C62 | 1.392384 |
| C62 | H65 | 1.086273 |
| Ni66 | C67 | 1.833393 |
| Ni66 | C82 | 2.082230 |
| C67 | N84 | 1.315497 |
| C67 | C82 | 1.443540 |
| O68 | S71 | 1.525319 |
| C69 | C82 | 1.409153 |
| C69 | C73 | 1.382692 |
| C69 | H72 | 1.087691 |
| C70 | N84 | 1.326948 |
| C70 | C73 | 1.405161 |
| C70 | H74 | 1.089265 |
| S71 | C77 | 1.893884 |
| S71 | O76 | 1.461893 |
| S71 | O75 | 1.491021 |
| C73 | H78 | 1.085175 |
| C77 | F79 | 1.345039 |
| C77 | F80 | 1.336608 |
| C77 | F81 | 1.341640 |
| C82 | H83 | 1.086669 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.02923735068725 | Eh |
| Nuclear Repulsion | 10456.31448655315944 | Eh |
| Electronic Energy | -16432.34372390384669 | Eh |
| One Electron Energy | -29090.08275218602284 | Eh |
| Two Electron Energy | 12657.73902828217615 | Eh |
| Potential Energy | -11935.14093512956242 | Eh |
| Kinetic Energy | 5959.11169777887517 | Eh |
| Virial Ratio | 2.00283893647741 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.775758817 | 1.892262641 | 1.116503824 |
| y | -40.512262635 | 37.154748747 | -3.357513888 |
| z | 8.246083323 | -8.466573179 | -0.220489856 |
| μ [Debye] | 9.011057888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.02923735 | Eh |
| Dispersion correction | -0.06335785 | Eh |
| Final Single Point Energy | -5976.05811622 | Eh |
| Nuclear Repulsion | 10456.31448655 | Eh |
| Zero point vibrational energy | 0.61989943 | Eh |
| Total enthalpy | -5975.37819658 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07952435 | Eh |
| Rotational entropy | 0.01846758 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11987775 | Eh |
| Final Gibbs free energy | -5975.49724213 | Eh |
Report data
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