GENERAL INFO
| Title: | /SN_TS/3-PyOTf Nidppf_SN_3PyOTf_B1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494354 |
| 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 | Fe19 | 2.052856 |
| C1 | H6 | 1.081945 |
| C1 | C5 | 1.426654 |
| C1 | C2 | 1.426344 |
| C2 | H7 | 1.082143 |
| C2 | Fe19 | 2.035639 |
| C2 | C3 | 1.438737 |
| C3 | P20 | 1.818831 |
| C3 | Fe19 | 2.042339 |
| C3 | C4 | 1.436071 |
| C4 | Fe19 | 2.055237 |
| C4 | C5 | 1.424496 |
| C4 | H8 | 1.081375 |
| C5 | Fe19 | 2.059386 |
| C5 | H9 | 1.081942 |
| C10 | Fe19 | 2.056556 |
| C10 | C12 | 1.425800 |
| C10 | H13 | 1.082116 |
| C10 | C11 | 1.425971 |
| C11 | Fe19 | 2.065197 |
| C11 | H15 | 1.081641 |
| C11 | C14 | 1.423235 |
| C12 | Fe19 | 2.038068 |
| C12 | H17 | 1.080904 |
| C12 | C16 | 1.437164 |
| C14 | Fe19 | 2.050120 |
| C14 | C16 | 1.437651 |
| C14 | H18 | 1.082034 |
| C16 | Fe19 | 2.034598 |
| C16 | P21 | 1.815322 |
| P20 | C33 | 1.833420 |
| P20 | C22 | 1.838973 |
| P20 | Ni66 | 2.217506 |
| P21 | C55 | 1.837148 |
| P21 | Ni66 | 2.160306 |
| P21 | C44 | 1.830358 |
| C22 | C24 | 1.399254 |
| C22 | C23 | 1.396898 |
| C23 | H26 | 1.086684 |
| C23 | C25 | 1.390989 |
| C24 | C27 | 1.391334 |
| C24 | H28 | 1.088444 |
| C25 | H30 | 1.086237 |
| C25 | C29 | 1.392614 |
| C27 | C29 | 1.391599 |
| C27 | H31 | 1.085601 |
| C29 | H32 | 1.086217 |
| C33 | C35 | 1.397217 |
| C33 | C34 | 1.399930 |
| C34 | C36 | 1.389889 |
| C34 | H37 | 1.088666 |
| C35 | C38 | 1.392214 |
| C35 | H39 | 1.086490 |
| C36 | H41 | 1.086036 |
| C36 | C40 | 1.392990 |
| C38 | H42 | 1.086303 |
| C38 | C40 | 1.391649 |
| C40 | H43 | 1.086298 |
| C44 | C45 | 1.399378 |
| C44 | C46 | 1.396742 |
| C45 | H48 | 1.087369 |
| C45 | C47 | 1.390797 |
| C46 | C49 | 1.389872 |
| C46 | H50 | 1.085527 |
| C47 | H52 | 1.086392 |
| C47 | C51 | 1.392057 |
| C49 | C51 | 1.390902 |
| C49 | H53 | 1.085448 |
| C51 | H54 | 1.085947 |
| C55 | C56 | 1.399332 |
| C55 | C57 | 1.396876 |
| C56 | C58 | 1.390192 |
| C56 | H59 | 1.087060 |
| C57 | H61 | 1.088965 |
| C57 | C60 | 1.392122 |
| C58 | C62 | 1.393439 |
| C58 | H63 | 1.086276 |
| C60 | H64 | 1.086135 |
| C60 | C62 | 1.391091 |
| C62 | H65 | 1.086295 |
| Ni66 | C80 | 2.147047 |
| Ni66 | C67 | 1.822874 |
| C67 | C78 | 1.396210 |
| C67 | C80 | 1.414905 |
| C68 | H69 | 1.089944 |
| C68 | N83 | 1.320843 |
| C68 | C81 | 1.410182 |
| O70 | S71 | 1.535342 |
| S71 | O73 | 1.468433 |
| S71 | O72 | 1.469799 |
| S71 | C74 | 1.892651 |
| C74 | F77 | 1.338907 |
| C74 | F76 | 1.342834 |
| C74 | F75 | 1.348394 |
| C78 | C81 | 1.379292 |
| C78 | H79 | 1.084724 |
| C80 | H84 | 1.089473 |
| C80 | N83 | 1.365478 |
| C81 | H82 | 1.086532 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5975.94701205276397 | Eh |
| Nuclear Repulsion | 10286.02866838131558 | Eh |
| Electronic Energy | -16261.97568043407955 | Eh |
| One Electron Energy | -28748.32543525039000 | Eh |
| Two Electron Energy | 12486.34975481631045 | Eh |
| Potential Energy | -11935.31082961382344 | Eh |
| Kinetic Energy | 5959.36381756105948 | Eh |
| Virial Ratio | 2.00278271221549 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.342908985 | -18.855435136 | 3.487473849 |
| y | 30.559896687 | -27.919583987 | 2.640312700 |
| z | -1.389124387 | 1.872109829 | 0.482985442 |
| μ [Debye] | 11.185932885 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5975.94701205 | Eh |
| Dispersion correction | -0.06262672 | Eh |
| Final Single Point Energy | -5976.03969144 | Eh |
| Nuclear Repulsion | 10286.02866838 | Eh |
| Zero point vibrational energy | 0.61970791 | Eh |
| Total enthalpy | -5975.29647733 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07984814 | Eh |
| Rotational entropy | 0.0185063 | Eh |
| Translational entropy | 0.02188582 | Eh |
| Final entropy | 0.12024026 | Eh |
| Final Gibbs free energy | -5975.41378496 | Eh |
Report data
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