GENERAL INFO
| Title: | /SN_TS/8-OTf Nidppf_SN_8OTf_C_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494371 |
| 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 | C5 | 1.425922 |
| C1 | Fe19 | 2.055376 |
| C1 | H6 | 1.081832 |
| C1 | C2 | 1.425296 |
| C2 | H7 | 1.082019 |
| C2 | C3 | 1.438358 |
| C2 | Fe19 | 2.037309 |
| C3 | C4 | 1.434793 |
| C3 | Fe19 | 2.041315 |
| C3 | P20 | 1.830132 |
| C4 | C5 | 1.426042 |
| C4 | H8 | 1.081153 |
| C4 | Fe19 | 2.055493 |
| C5 | H9 | 1.081996 |
| C5 | Fe19 | 2.059532 |
| C10 | C12 | 1.426341 |
| C10 | Fe19 | 2.058393 |
| C10 | H13 | 1.082108 |
| C10 | C11 | 1.426331 |
| C11 | C14 | 1.425428 |
| C11 | H15 | 1.081782 |
| C11 | Fe19 | 2.060628 |
| C12 | Fe19 | 2.040276 |
| C12 | H17 | 1.080652 |
| C12 | C16 | 1.437171 |
| C14 | C16 | 1.439616 |
| C14 | H18 | 1.083041 |
| C14 | Fe19 | 2.037560 |
| C16 | P21 | 1.821326 |
| C16 | Fe19 | 2.031940 |
| P20 | C33 | 1.833724 |
| P20 | C22 | 1.839533 |
| P20 | Ni66 | 2.222131 |
| P21 | C55 | 1.834944 |
| P21 | Ni66 | 2.194147 |
| P21 | C44 | 1.837314 |
| C22 | C23 | 1.395898 |
| C22 | C24 | 1.399398 |
| C23 | H26 | 1.085907 |
| C23 | C25 | 1.392888 |
| C24 | H28 | 1.087464 |
| C24 | C27 | 1.389274 |
| C25 | C29 | 1.390711 |
| C25 | H30 | 1.086186 |
| C27 | C29 | 1.392972 |
| C27 | H31 | 1.086458 |
| C29 | H32 | 1.086102 |
| C33 | C35 | 1.399544 |
| C33 | C34 | 1.396764 |
| C34 | H37 | 1.085966 |
| C34 | C36 | 1.391662 |
| C35 | H39 | 1.086949 |
| C35 | C38 | 1.390050 |
| C36 | H41 | 1.085965 |
| C36 | C40 | 1.391008 |
| C38 | H42 | 1.086391 |
| C38 | C40 | 1.394340 |
| C40 | H43 | 1.086518 |
| C44 | C46 | 1.396891 |
| C44 | C45 | 1.399575 |
| C45 | C47 | 1.390079 |
| C45 | H48 | 1.086779 |
| C46 | C49 | 1.391917 |
| C46 | H50 | 1.087056 |
| C47 | H52 | 1.086099 |
| C47 | C51 | 1.392848 |
| C49 | C51 | 1.391775 |
| C49 | H53 | 1.086430 |
| C51 | H54 | 1.086188 |
| C55 | C56 | 1.399422 |
| C55 | C57 | 1.395519 |
| C56 | C58 | 1.389593 |
| C56 | H59 | 1.087068 |
| C57 | H61 | 1.086190 |
| C57 | C60 | 1.391997 |
| C58 | H63 | 1.086376 |
| C58 | C62 | 1.394211 |
| C60 | H64 | 1.085861 |
| C60 | C62 | 1.390481 |
| C62 | H65 | 1.086345 |
| Ni66 | C76 | 1.999364 |
| Ni66 | C75 | 1.814279 |
| C67 | F71 | 1.343283 |
| C67 | F70 | 1.340192 |
| C67 | F69 | 1.348155 |
| C67 | S68 | 1.895474 |
| S68 | O72 | 1.522355 |
| S68 | O74 | 1.478331 |
| S68 | O73 | 1.469926 |
| C75 | C76 | 1.387493 |
| C75 | C77 | 1.470033 |
| C76 | H79 | 1.093714 |
| C76 | C78 | 1.524648 |
| C77 | C80 | 1.547104 |
| C77 | H85 | 1.098028 |
| C77 | H84 | 1.091351 |
| C78 | H94 | 1.096371 |
| C78 | C81 | 1.536269 |
| C78 | H95 | 1.101349 |
| C80 | H87 | 1.097864 |
| C80 | H86 | 1.095376 |
| C80 | C82 | 1.538322 |
| C81 | H93 | 1.096522 |
| C81 | H92 | 1.099512 |
| C81 | C83 | 1.531806 |
| C82 | H89 | 1.096595 |
| C82 | H88 | 1.098022 |
| C82 | C83 | 1.529199 |
| C83 | H90 | 1.099200 |
| C83 | H91 | 1.098816 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6040.98829542302337 | Eh |
| Nuclear Repulsion | 11228.52711367456504 | Eh |
| Electronic Energy | -17269.51540909759206 | Eh |
| One Electron Energy | -30718.40468636318474 | Eh |
| Two Electron Energy | 13448.88927726559450 | Eh |
| Potential Energy | -12064.92866626639079 | Eh |
| Kinetic Energy | 6023.94037084336651 | Eh |
| Virial Ratio | 2.00283002877355 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.480308816 | 10.805203517 | 3.324894701 |
| y | -36.823597581 | 34.325517282 | -2.498080299 |
| z | 16.422333512 | -15.928397699 | 0.493935813 |
| μ [Debye] | 10.645037443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6040.98829542 | Eh |
| Dispersion correction | -0.06929875 | Eh |
| Final Single Point Energy | -6041.00887478 | Eh |
| Nuclear Repulsion | 11228.52711367 | Eh |
| Zero point vibrational energy | 0.73488828 | Eh |
| Total enthalpy | -6040.22003811 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08549717 | Eh |
| Rotational entropy | 0.01859262 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12602708 | Eh |
| Final Gibbs free energy | -6040.34569566 | Eh |
Report data
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