GENERAL INFO
| Title: | /5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B2_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494207 |
| 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 | 1.424905 |
| C1 | H6 | 1.081915 |
| C1 | C5 | 1.426804 |
| C1 | Fe19 | 2.058394 |
| C2 | H7 | 1.081797 |
| C2 | C3 | 1.438314 |
| C2 | Fe19 | 2.043299 |
| C3 | P20 | 1.819052 |
| C3 | C4 | 1.436479 |
| C3 | Fe19 | 2.033569 |
| C4 | C5 | 1.425752 |
| C4 | Fe19 | 2.041910 |
| C4 | H8 | 1.081437 |
| C5 | H9 | 1.082154 |
| C5 | Fe19 | 2.055962 |
| C10 | C12 | 1.425954 |
| C10 | H13 | 1.081910 |
| C10 | C11 | 1.427016 |
| C10 | Fe19 | 2.055733 |
| C11 | H15 | 1.081916 |
| C11 | C14 | 1.426915 |
| C11 | Fe19 | 2.049775 |
| C12 | C16 | 1.433606 |
| C12 | Fe19 | 2.053890 |
| C12 | H17 | 1.081633 |
| C14 | C16 | 1.439016 |
| C14 | H18 | 1.082321 |
| C14 | Fe19 | 2.033512 |
| C16 | P21 | 1.826059 |
| C16 | Fe19 | 2.042254 |
| P20 | C33 | 1.833963 |
| P20 | Ni66 | 2.181233 |
| P20 | C22 | 1.839846 |
| P21 | C55 | 1.841320 |
| P21 | C44 | 1.838706 |
| P21 | Ni66 | 2.216177 |
| C22 | C23 | 1.398635 |
| C22 | C24 | 1.395421 |
| C23 | C25 | 1.390593 |
| C23 | H26 | 1.087206 |
| C24 | H28 | 1.086545 |
| C24 | C27 | 1.391697 |
| C25 | C29 | 1.393410 |
| C25 | H30 | 1.086353 |
| C27 | C29 | 1.391308 |
| C27 | H31 | 1.086515 |
| C29 | H32 | 1.086404 |
| C33 | C34 | 1.398983 |
| C33 | C35 | 1.395711 |
| C34 | C36 | 1.387875 |
| C34 | H37 | 1.086068 |
| C35 | H39 | 1.085523 |
| C35 | C38 | 1.391407 |
| C36 | H41 | 1.086075 |
| C36 | C40 | 1.392892 |
| C38 | H42 | 1.086008 |
| C38 | C40 | 1.389602 |
| C40 | H43 | 1.086309 |
| C44 | C46 | 1.399288 |
| C44 | C45 | 1.397038 |
| C45 | H48 | 1.086925 |
| C45 | C47 | 1.391655 |
| C46 | C49 | 1.390594 |
| C46 | H50 | 1.086846 |
| C47 | C51 | 1.391436 |
| C47 | H52 | 1.086307 |
| C49 | H53 | 1.086282 |
| C49 | C51 | 1.393076 |
| C51 | H54 | 1.086376 |
| C55 | C57 | 1.400104 |
| C55 | C56 | 1.396394 |
| C56 | H59 | 1.085770 |
| C56 | C58 | 1.392248 |
| C57 | C60 | 1.390459 |
| C57 | H61 | 1.086617 |
| C58 | H63 | 1.086359 |
| C58 | C62 | 1.391272 |
| C60 | H64 | 1.086189 |
| C60 | C62 | 1.392383 |
| C62 | H65 | 1.086267 |
| Ni66 | C67 | 1.833418 |
| Ni66 | C82 | 2.082151 |
| C67 | C82 | 1.443598 |
| C67 | N84 | 1.315558 |
| O68 | S71 | 1.525361 |
| C69 | C82 | 1.409171 |
| C69 | C73 | 1.382667 |
| C69 | H72 | 1.087688 |
| C70 | N84 | 1.326942 |
| C70 | C73 | 1.405146 |
| C70 | H74 | 1.089271 |
| S71 | C77 | 1.893884 |
| S71 | O76 | 1.461890 |
| S71 | O75 | 1.491035 |
| C73 | H78 | 1.085165 |
| C77 | F80 | 1.345017 |
| C77 | F79 | 1.336611 |
| C77 | F81 | 1.341645 |
| C82 | H83 | 1.086678 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5976.02923499322060 | Eh |
| Nuclear Repulsion | 10456.45059690127164 | Eh |
| Electronic Energy | -16432.47983189449224 | Eh |
| One Electron Energy | -29090.35433153011400 | Eh |
| Two Electron Energy | 12657.87449963562176 | Eh |
| Potential Energy | -11935.14055990144334 | Eh |
| Kinetic Energy | 5959.11132490822365 | Eh |
| Virial Ratio | 2.00283899883096 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.787498517 | 1.904808361 | 1.117309843 |
| y | -40.511419065 | 37.154523359 | -3.356895706 |
| z | -8.242803448 | 8.464363191 | 0.221559743 |
| μ [Debye] | 9.010384875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5976.02923499 | Eh |
| Dispersion correction | -0.06335887 | Eh |
| Final Single Point Energy | -5976.05811624 | Eh |
| Nuclear Repulsion | 10456.4505969 | Eh |
| Zero point vibrational energy | 0.61990072 | Eh |
| Total enthalpy | -5975.37819748 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07948828 | Eh |
| Rotational entropy | 0.01846755 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11984165 | Eh |
| Final Gibbs free energy | -5975.49723329 | Eh |
Report data
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