GENERAL INFO
| Title: | /5c_TS/8-OTf Nidppf_5c_8OTf_B_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494229 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C43H41F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H6 | 1.081903 |
| C1 | C5 | 1.425357 |
| C1 | Fe19 | 2.056112 |
| C1 | C2 | 1.424882 |
| C2 | H7 | 1.081159 |
| C2 | Fe19 | 2.037263 |
| C2 | C3 | 1.438289 |
| C3 | C4 | 1.436396 |
| C3 | Fe19 | 2.039286 |
| C3 | P20 | 1.831336 |
| C4 | C5 | 1.425221 |
| C4 | Fe19 | 2.054802 |
| C4 | H8 | 1.080656 |
| C5 | H9 | 1.082005 |
| C5 | Fe19 | 2.060717 |
| C10 | C12 | 1.426222 |
| C10 | C11 | 1.426756 |
| C10 | H13 | 1.082142 |
| C10 | Fe19 | 2.058252 |
| C11 | C14 | 1.425726 |
| C11 | H15 | 1.081858 |
| C11 | Fe19 | 2.061311 |
| C12 | C16 | 1.436863 |
| C12 | H17 | 1.081257 |
| C12 | Fe19 | 2.041022 |
| C14 | H18 | 1.082837 |
| C14 | C16 | 1.438239 |
| C14 | Fe19 | 2.040846 |
| C16 | P21 | 1.821456 |
| C16 | Fe19 | 2.032407 |
| P20 | C33 | 1.834140 |
| P20 | C22 | 1.840169 |
| P20 | Ni66 | 2.221522 |
| P21 | C44 | 1.835969 |
| P21 | C55 | 1.840603 |
| P21 | Ni66 | 2.202340 |
| C22 | C23 | 1.395491 |
| C22 | C24 | 1.399572 |
| C23 | H26 | 1.085912 |
| C23 | C25 | 1.392941 |
| C24 | H28 | 1.087557 |
| C24 | C27 | 1.388992 |
| C25 | H30 | 1.086252 |
| C25 | C29 | 1.390624 |
| C27 | C29 | 1.393000 |
| C27 | H31 | 1.086417 |
| C29 | H32 | 1.086125 |
| C33 | C35 | 1.399477 |
| C33 | C34 | 1.397640 |
| C34 | H37 | 1.086205 |
| C34 | C36 | 1.391748 |
| C35 | C38 | 1.389984 |
| C35 | H39 | 1.086902 |
| C36 | C40 | 1.391061 |
| C36 | H41 | 1.085856 |
| C38 | H42 | 1.086373 |
| C38 | C40 | 1.394054 |
| C40 | H43 | 1.086465 |
| C44 | C46 | 1.396220 |
| C44 | C45 | 1.399004 |
| C45 | C47 | 1.388277 |
| C45 | H48 | 1.085890 |
| C46 | H50 | 1.086677 |
| C46 | C49 | 1.393526 |
| C47 | H52 | 1.086202 |
| C47 | C51 | 1.393969 |
| C49 | H53 | 1.086462 |
| C49 | C51 | 1.390964 |
| C51 | H54 | 1.086345 |
| C55 | C56 | 1.398606 |
| C55 | C57 | 1.395242 |
| C56 | H59 | 1.087360 |
| C56 | C58 | 1.390452 |
| C57 | C60 | 1.391103 |
| C57 | H61 | 1.085378 |
| C58 | C62 | 1.392925 |
| C58 | H63 | 1.086359 |
| C60 | C62 | 1.391200 |
| C60 | H64 | 1.086180 |
| C62 | H65 | 1.086425 |
| Ni66 | C75 | 1.835360 |
| Ni66 | C76 | 2.004885 |
| C67 | S68 | 1.895061 |
| C67 | F70 | 1.338794 |
| C67 | F69 | 1.339823 |
| C67 | F71 | 1.345352 |
| S68 | O74 | 1.483136 |
| S68 | O72 | 1.514747 |
| S68 | O73 | 1.474206 |
| C75 | C76 | 1.389610 |
| C75 | C80 | 1.484268 |
| C76 | H77 | 1.093887 |
| C76 | C78 | 1.520423 |
| C78 | H84 | 1.091975 |
| C78 | C79 | 1.536167 |
| C78 | H85 | 1.095907 |
| C79 | C81 | 1.528788 |
| C79 | H86 | 1.099746 |
| C79 | H87 | 1.098157 |
| C80 | H94 | 1.093472 |
| C80 | C82 | 1.544504 |
| C80 | H95 | 1.097019 |
| C81 | H88 | 1.097779 |
| C81 | C83 | 1.534407 |
| C81 | H89 | 1.097547 |
| C82 | H93 | 1.094831 |
| C82 | C83 | 1.540240 |
| C82 | H92 | 1.097094 |
| C83 | H90 | 1.098440 |
| C83 | H91 | 1.099612 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6040.98754065954017 | Eh |
| Nuclear Repulsion | 11249.89284554358710 | Eh |
| Electronic Energy | -17290.88038620312727 | Eh |
| One Electron Energy | -30761.62202778499341 | Eh |
| Two Electron Energy | 13470.74164158186795 | Eh |
| Potential Energy | -12065.24231916266399 | Eh |
| Kinetic Energy | 6024.25477850312382 | Eh |
| Virial Ratio | 2.00277756548679 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.689115190 | 11.122979717 | 2.433864527 |
| y | -32.449477079 | 30.289876827 | -2.159600252 |
| z | 19.680736579 | -18.732909622 | 0.947826957 |
| μ [Debye] | 8.614387694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6040.98754066 | Eh |
| Dispersion correction | -0.06914612 | Eh |
| Final Single Point Energy | -6041.01423548 | Eh |
| Nuclear Repulsion | 11249.89284554 | Eh |
| Zero point vibrational energy | 0.73581786 | Eh |
| Total enthalpy | -6040.21753621 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08426754 | Eh |
| Rotational entropy | 0.01860046 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12480529 | Eh |
| Final Gibbs free energy | -6040.34130454 | Eh |
Report data
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