GENERAL INFO
| Title: | /SN_TS/3-PyOTf Nidppf_SN_3PyOTf_A6_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494352 |
| 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 | 1.426267 |
| C1 | Fe19 | 2.052265 |
| C1 | H6 | 1.081912 |
| C1 | C5 | 1.426580 |
| C2 | H7 | 1.082049 |
| C2 | Fe19 | 2.036750 |
| C2 | C3 | 1.438875 |
| C3 | Fe19 | 2.045041 |
| C3 | C4 | 1.435585 |
| C3 | P20 | 1.820626 |
| C4 | Fe19 | 2.058003 |
| C4 | C5 | 1.424544 |
| C4 | H8 | 1.081385 |
| C5 | Fe19 | 2.059426 |
| C5 | H9 | 1.081891 |
| C10 | Fe19 | 2.056170 |
| C10 | C12 | 1.425675 |
| C10 | H13 | 1.082136 |
| C10 | C11 | 1.425848 |
| C11 | Fe19 | 2.066471 |
| C11 | H15 | 1.081637 |
| C11 | C14 | 1.422940 |
| C12 | Fe19 | 2.037161 |
| C12 | H17 | 1.080813 |
| C12 | C16 | 1.437299 |
| C14 | Fe19 | 2.053088 |
| C14 | C16 | 1.437729 |
| C14 | H18 | 1.081934 |
| C16 | Fe19 | 2.036340 |
| C16 | P21 | 1.816117 |
| P20 | C22 | 1.839845 |
| P20 | C33 | 1.832666 |
| P20 | Ni66 | 2.213797 |
| P21 | C55 | 1.838173 |
| P21 | Ni66 | 2.163313 |
| P21 | C44 | 1.830472 |
| C22 | C23 | 1.396133 |
| C22 | C24 | 1.400598 |
| C23 | H26 | 1.086284 |
| C23 | C25 | 1.392139 |
| C24 | C27 | 1.390396 |
| C24 | H28 | 1.088417 |
| C25 | H30 | 1.086256 |
| C25 | C29 | 1.391608 |
| C27 | C29 | 1.392518 |
| C27 | H31 | 1.085631 |
| C29 | H32 | 1.086153 |
| C33 | C35 | 1.397497 |
| C33 | C34 | 1.399051 |
| C34 | C36 | 1.390349 |
| C34 | H37 | 1.089103 |
| C35 | C38 | 1.391620 |
| C35 | H39 | 1.086645 |
| C36 | H41 | 1.086066 |
| C36 | C40 | 1.392664 |
| C38 | H42 | 1.086253 |
| C38 | C40 | 1.392293 |
| C40 | H43 | 1.086257 |
| C44 | C45 | 1.399403 |
| C44 | C46 | 1.396687 |
| C45 | C47 | 1.390391 |
| C45 | H48 | 1.087140 |
| C46 | C49 | 1.390410 |
| C46 | H50 | 1.085071 |
| C47 | H52 | 1.086167 |
| C47 | C51 | 1.392443 |
| C49 | H53 | 1.085523 |
| C49 | C51 | 1.391524 |
| C51 | H54 | 1.086060 |
| C55 | C56 | 1.399530 |
| C55 | C57 | 1.396431 |
| C56 | C58 | 1.389999 |
| C56 | H59 | 1.086997 |
| C57 | H61 | 1.088033 |
| C57 | C60 | 1.392166 |
| C58 | C62 | 1.393591 |
| C58 | H63 | 1.086270 |
| C60 | H64 | 1.086215 |
| C60 | C62 | 1.390908 |
| C62 | H65 | 1.086279 |
| Ni66 | C67 | 1.827027 |
| Ni66 | C82 | 2.138801 |
| C67 | C80 | 1.403822 |
| C67 | C82 | 1.409524 |
| C68 | C70 | 1.377793 |
| C68 | H69 | 1.087022 |
| C68 | C82 | 1.413140 |
| C70 | H71 | 1.088287 |
| C70 | N83 | 1.353265 |
| O72 | S73 | 1.538082 |
| S73 | O75 | 1.465817 |
| S73 | O74 | 1.469656 |
| S73 | C76 | 1.894053 |
| C76 | F79 | 1.337398 |
| C76 | F77 | 1.350892 |
| C76 | F78 | 1.345199 |
| C80 | N83 | 1.323804 |
| C80 | H81 | 1.086966 |
| C82 | H84 | 1.088482 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.95021659642771 | Eh |
| Nuclear Repulsion | 10288.74538431166366 | Eh |
| Electronic Energy | -16264.69560090809136 | Eh |
| One Electron Energy | -28752.76097750690315 | Eh |
| Two Electron Energy | 12488.06537659881178 | Eh |
| Potential Energy | -11935.31469764143549 | Eh |
| Kinetic Energy | 5959.36448104500687 | Eh |
| Virial Ratio | 2.00278313830345 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.813092308 | -15.950751128 | 3.862341180 |
| y | 34.413809710 | -31.827008116 | 2.586801594 |
| z | 0.952578653 | 0.766276364 | 1.718855017 |
| μ [Debye] | 12.597599245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.9502166 | Eh |
| Dispersion correction | -0.06274867 | Eh |
| Final Single Point Energy | -5976.03837886 | Eh |
| Nuclear Repulsion | 10288.74538431 | Eh |
| Zero point vibrational energy | 0.61959111 | Eh |
| Total enthalpy | -5975.30069212 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07955468 | Eh |
| Rotational entropy | 0.01849349 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.11993399 | Eh |
| Final Gibbs free energy | -5975.41658218 | Eh |
Report data
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