GENERAL INFO
| Title: | /SN_TS/8-OTf Nidppf_SN_8OTf_A_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494367 |
| 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 | C2 | 1.426054 |
| C1 | H6 | 1.081904 |
| C1 | C5 | 1.426594 |
| C1 | Fe19 | 2.053650 |
| C2 | H7 | 1.082203 |
| C2 | Fe19 | 2.036809 |
| C2 | C3 | 1.438113 |
| C3 | C4 | 1.434459 |
| C3 | Fe19 | 2.041531 |
| C3 | P20 | 1.827280 |
| C4 | H8 | 1.081756 |
| C4 | C5 | 1.425969 |
| C4 | Fe19 | 2.053563 |
| C5 | Fe19 | 2.057727 |
| C5 | H9 | 1.081962 |
| C10 | C12 | 1.426020 |
| C10 | C11 | 1.426633 |
| C10 | H13 | 1.082096 |
| C10 | Fe19 | 2.058051 |
| C11 | C14 | 1.425727 |
| C11 | H15 | 1.081795 |
| C11 | Fe19 | 2.058362 |
| C12 | C16 | 1.436410 |
| C12 | H17 | 1.081097 |
| C12 | Fe19 | 2.042745 |
| C14 | H18 | 1.082499 |
| C14 | C16 | 1.439116 |
| C14 | Fe19 | 2.036958 |
| C16 | P21 | 1.819485 |
| C16 | Fe19 | 2.033455 |
| P20 | C33 | 1.835721 |
| P20 | C22 | 1.840775 |
| P20 | Ni66 | 2.212367 |
| P21 | C44 | 1.838087 |
| P21 | C55 | 1.834906 |
| P21 | Ni66 | 2.178180 |
| C22 | C23 | 1.395952 |
| C22 | C24 | 1.398037 |
| C23 | C25 | 1.391931 |
| C23 | H26 | 1.086034 |
| C24 | H28 | 1.088333 |
| C24 | C27 | 1.390480 |
| C25 | H30 | 1.086214 |
| C25 | C29 | 1.391777 |
| C27 | H31 | 1.086284 |
| C27 | C29 | 1.392241 |
| C29 | H32 | 1.086202 |
| C33 | C35 | 1.400183 |
| C33 | C34 | 1.398224 |
| C34 | C36 | 1.391332 |
| C34 | H37 | 1.086704 |
| C35 | C38 | 1.390331 |
| C35 | H39 | 1.087002 |
| C36 | H41 | 1.085814 |
| C36 | C40 | 1.390952 |
| C38 | H42 | 1.086387 |
| C38 | C40 | 1.393576 |
| C40 | H43 | 1.086409 |
| C44 | C46 | 1.396623 |
| C44 | C45 | 1.400180 |
| C45 | C47 | 1.389429 |
| C45 | H48 | 1.086292 |
| C46 | H50 | 1.086563 |
| C46 | C49 | 1.392809 |
| C47 | H52 | 1.086108 |
| C47 | C51 | 1.393439 |
| C49 | H53 | 1.086396 |
| C49 | C51 | 1.391077 |
| C51 | H54 | 1.086275 |
| C55 | C56 | 1.399390 |
| C55 | C57 | 1.394248 |
| C56 | C58 | 1.389508 |
| C56 | H59 | 1.087152 |
| C57 | C60 | 1.391868 |
| C57 | H61 | 1.086220 |
| C58 | H63 | 1.086311 |
| C58 | C62 | 1.394135 |
| C60 | H64 | 1.085910 |
| C60 | C62 | 1.390375 |
| C62 | H65 | 1.086338 |
| Ni66 | C76 | 2.027917 |
| Ni66 | C75 | 1.815287 |
| C67 | F69 | 1.350151 |
| C67 | F71 | 1.343565 |
| C67 | S68 | 1.898460 |
| C67 | F70 | 1.340230 |
| S68 | O73 | 1.470127 |
| S68 | O72 | 1.515156 |
| S68 | O74 | 1.482000 |
| C75 | C77 | 1.468454 |
| C75 | C76 | 1.371093 |
| C76 | H79 | 1.093224 |
| C76 | C78 | 1.515761 |
| C77 | H95 | 1.106115 |
| C77 | C80 | 1.535490 |
| C77 | H94 | 1.094879 |
| C78 | H92 | 1.097060 |
| C78 | C81 | 1.536141 |
| C78 | H93 | 1.097305 |
| C80 | C82 | 1.536159 |
| C80 | H89 | 1.098085 |
| C80 | H88 | 1.096983 |
| C81 | C83 | 1.532183 |
| C81 | H90 | 1.099380 |
| C81 | H91 | 1.098034 |
| C82 | C83 | 1.544567 |
| C82 | H87 | 1.100558 |
| C82 | H86 | 1.096495 |
| C83 | H85 | 1.096043 |
| C83 | H84 | 1.096624 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6040.98801883555643 | Eh |
| Nuclear Repulsion | 11190.54624762518506 | Eh |
| Electronic Energy | -17231.53426646074513 | Eh |
| One Electron Energy | -30642.15213020783631 | Eh |
| Two Electron Energy | 13410.61786374709300 | Eh |
| Potential Energy | -12065.32652641256936 | Eh |
| Kinetic Energy | 6024.33850757701293 | Eh |
| Virial Ratio | 2.00276370778926 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.861953300 | 23.270491725 | 3.408538425 |
| y | -27.665809741 | 25.155915164 | -2.509894577 |
| z | 11.730446829 | -10.590502787 | 1.139944042 |
| μ [Debye] | 11.142581857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6040.98801884 | Eh |
| Dispersion correction | -0.06867378 | Eh |
| Final Single Point Energy | -6041.01528552 | Eh |
| Nuclear Repulsion | 11190.54624763 | Eh |
| Zero point vibrational energy | 0.73456889 | Eh |
| Total enthalpy | -6040.22053431 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08522072 | Eh |
| Rotational entropy | 0.01860025 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12575827 | Eh |
| Final Gibbs free energy | -6040.34097887 | Eh |
Report data
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