GENERAL INFO
| Title: | /5c_TS/6-OTf Nidppf_5c_6OTf_chair_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494221 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H37F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H6 | 1.081909 |
| C1 | C2 | 1.426472 |
| C1 | Fe19 | 2.058086 |
| C1 | C5 | 1.426807 |
| C2 | C3 | 1.437400 |
| C2 | H7 | 1.081770 |
| C2 | Fe19 | 2.035020 |
| C3 | P20 | 1.822370 |
| C3 | C4 | 1.435874 |
| C3 | Fe19 | 2.028027 |
| C4 | Fe19 | 2.042492 |
| C4 | C5 | 1.426223 |
| C4 | H8 | 1.081521 |
| C5 | Fe19 | 2.057484 |
| C5 | H9 | 1.082145 |
| C10 | C11 | 1.426032 |
| C10 | H13 | 1.082008 |
| C10 | C12 | 1.425608 |
| C10 | Fe19 | 2.059974 |
| C11 | Fe19 | 2.054297 |
| C11 | H15 | 1.081921 |
| C11 | C14 | 1.425691 |
| C12 | C16 | 1.435292 |
| C12 | Fe19 | 2.053477 |
| C12 | H17 | 1.081131 |
| C14 | C16 | 1.438059 |
| C14 | H18 | 1.081733 |
| C14 | Fe19 | 2.033700 |
| C16 | P21 | 1.828575 |
| C16 | Fe19 | 2.035785 |
| P20 | C22 | 1.842546 |
| P20 | Ni66 | 2.190432 |
| P20 | C33 | 1.846897 |
| P21 | C55 | 1.844654 |
| P21 | Ni66 | 2.212877 |
| P21 | C44 | 1.841666 |
| C22 | C23 | 1.398461 |
| C22 | C24 | 1.396471 |
| C23 | H26 | 1.087061 |
| C23 | C25 | 1.390569 |
| C24 | H28 | 1.085707 |
| C24 | C27 | 1.391235 |
| C25 | C29 | 1.392813 |
| C25 | H30 | 1.086352 |
| C27 | C29 | 1.391293 |
| C27 | H31 | 1.086179 |
| C29 | H32 | 1.086412 |
| C33 | C34 | 1.398767 |
| C33 | C35 | 1.397261 |
| C34 | H37 | 1.083906 |
| C34 | C36 | 1.388657 |
| C35 | C38 | 1.393601 |
| C35 | H39 | 1.085692 |
| C36 | H41 | 1.086402 |
| C36 | C40 | 1.393323 |
| C38 | H42 | 1.086468 |
| C38 | C40 | 1.390306 |
| C40 | H43 | 1.086347 |
| C44 | C45 | 1.396588 |
| C44 | C46 | 1.400248 |
| C45 | C47 | 1.392462 |
| C45 | H48 | 1.084459 |
| C46 | H50 | 1.086696 |
| C46 | C49 | 1.389825 |
| C47 | C51 | 1.390632 |
| C47 | H52 | 1.086027 |
| C49 | H53 | 1.086382 |
| C49 | C51 | 1.393428 |
| C51 | H54 | 1.086458 |
| C55 | C57 | 1.399157 |
| C55 | C56 | 1.395929 |
| C56 | C58 | 1.393304 |
| C56 | H59 | 1.085662 |
| C57 | H61 | 1.086031 |
| C57 | C60 | 1.389101 |
| C58 | H63 | 1.086276 |
| C58 | C62 | 1.390380 |
| C60 | H64 | 1.086452 |
| C60 | C62 | 1.393092 |
| C62 | H65 | 1.086153 |
| Ni66 | C69 | 1.842600 |
| Ni66 | C67 | 2.057107 |
| C67 | C69 | 1.386581 |
| C67 | H70 | 1.088497 |
| C67 | C68 | 1.521788 |
| C68 | C71 | 1.528498 |
| C68 | H72 | 1.095903 |
| C68 | H73 | 1.100866 |
| C69 | C74 | 1.490544 |
| C71 | C76 | 1.529420 |
| C71 | H78 | 1.096423 |
| C71 | H77 | 1.099780 |
| C74 | H80 | 1.094539 |
| C74 | H79 | 1.097192 |
| C74 | C76 | 1.537956 |
| O75 | S81 | 1.525465 |
| C76 | H82 | 1.096306 |
| C76 | H83 | 1.098327 |
| S81 | O84 | 1.488985 |
| S81 | O85 | 1.465706 |
| S81 | C86 | 1.894526 |
| C86 | F89 | 1.342207 |
| C86 | F88 | 1.338953 |
| C86 | F87 | 1.338372 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5962.39979636395219 | Eh |
| Nuclear Repulsion | 10581.12891575874528 | Eh |
| Electronic Energy | -16543.52871212269383 | Eh |
| One Electron Energy | -29320.34196773839722 | Eh |
| Two Electron Energy | 12776.81325561570156 | Eh |
| Potential Energy | -11907.69727354138558 | Eh |
| Kinetic Energy | 5945.29747717743339 | Eh |
| Virial Ratio | 2.00287661286120 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.586158868 | -16.477177774 | 3.108981094 |
| y | 23.100856331 | -22.844262968 | 0.256593363 |
| z | -16.724504906 | 16.447651265 | -0.276853641 |
| μ [Debye] | 7.960435559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5962.39979636 | Eh |
| Dispersion correction | -0.06550543 | Eh |
| Final Single Point Energy | -5962.41991185 | Eh |
| Nuclear Repulsion | 10581.12891576 | Eh |
| Zero point vibrational energy | 0.6781619 | Eh |
| Total enthalpy | -5961.68993407 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0806404 | Eh |
| Rotational entropy | 0.01848292 | Eh |
| Translational entropy | 0.02189094 | Eh |
| Final entropy | 0.12101426 | Eh |
| Final Gibbs free energy | -5961.80979839 | Eh |
Report data
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