GENERAL INFO
| Title: | /5c_TS/7-OTf Nidppf_5c_7OTf_chair_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494225 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C42H39F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.425914 |
| C1 | C5 | 1.426671 |
| C1 | Fe19 | 2.060973 |
| C1 | H6 | 1.081853 |
| C2 | H7 | 1.082224 |
| C2 | C3 | 1.437739 |
| C2 | Fe19 | 2.038860 |
| C3 | P20 | 1.820260 |
| C3 | Fe19 | 2.031851 |
| C3 | C4 | 1.436506 |
| C4 | C5 | 1.426275 |
| C4 | Fe19 | 2.041710 |
| C4 | H8 | 1.081294 |
| C5 | Fe19 | 2.058518 |
| C5 | H9 | 1.082131 |
| C10 | H13 | 1.081994 |
| C10 | C12 | 1.425343 |
| C10 | C11 | 1.425583 |
| C10 | Fe19 | 2.061038 |
| C11 | H15 | 1.081881 |
| C11 | Fe19 | 2.055426 |
| C11 | C14 | 1.425367 |
| C12 | C16 | 1.435942 |
| C12 | H17 | 1.080803 |
| C12 | Fe19 | 2.055285 |
| C14 | H18 | 1.081345 |
| C14 | Fe19 | 2.035914 |
| C14 | C16 | 1.438122 |
| C16 | P21 | 1.830150 |
| C16 | Fe19 | 2.038839 |
| P20 | C22 | 1.840748 |
| P20 | C33 | 1.837823 |
| P20 | Ni66 | 2.191268 |
| P21 | C55 | 1.842791 |
| P21 | C44 | 1.837412 |
| P21 | Ni66 | 2.211310 |
| C22 | C23 | 1.398948 |
| C22 | C24 | 1.395856 |
| C23 | H26 | 1.087337 |
| C23 | C25 | 1.390191 |
| C24 | H28 | 1.085838 |
| C24 | C27 | 1.391749 |
| C25 | C29 | 1.393155 |
| C25 | H30 | 1.086345 |
| C27 | H31 | 1.086175 |
| C27 | C29 | 1.391068 |
| C29 | H32 | 1.086427 |
| C33 | C35 | 1.395722 |
| C33 | C34 | 1.398639 |
| C34 | H37 | 1.085267 |
| C34 | C36 | 1.388560 |
| C35 | C38 | 1.393471 |
| C35 | H39 | 1.086533 |
| C36 | H41 | 1.086217 |
| C36 | C40 | 1.394009 |
| C38 | H42 | 1.086457 |
| C38 | C40 | 1.390954 |
| C40 | H43 | 1.086283 |
| C44 | C46 | 1.399536 |
| C44 | C45 | 1.397321 |
| C45 | H48 | 1.085155 |
| C45 | C47 | 1.392074 |
| C46 | C49 | 1.390028 |
| C46 | H50 | 1.086837 |
| C47 | C51 | 1.390838 |
| C47 | H52 | 1.085938 |
| C49 | C51 | 1.393686 |
| C49 | H53 | 1.086372 |
| C51 | H54 | 1.086459 |
| C55 | C56 | 1.396013 |
| C55 | C57 | 1.399277 |
| C56 | C58 | 1.392872 |
| C56 | H59 | 1.085820 |
| C57 | C60 | 1.389206 |
| C57 | H61 | 1.086704 |
| C58 | C62 | 1.390611 |
| C58 | H63 | 1.086279 |
| C60 | C62 | 1.392739 |
| C60 | H64 | 1.086462 |
| C62 | H65 | 1.086153 |
| Ni66 | C68 | 2.021737 |
| Ni66 | C67 | 1.833686 |
| C67 | C69 | 1.477124 |
| C67 | C68 | 1.386480 |
| C68 | C71 | 1.521614 |
| C68 | H72 | 1.090939 |
| C69 | C73 | 1.533825 |
| C69 | H75 | 1.094727 |
| C69 | H74 | 1.103880 |
| O70 | S76 | 1.513908 |
| C71 | C77 | 1.536236 |
| C71 | H78 | 1.096101 |
| C71 | H79 | 1.097338 |
| C73 | H82 | 1.096723 |
| C73 | H81 | 1.097922 |
| C73 | C80 | 1.533876 |
| S76 | O84 | 1.470730 |
| S76 | C85 | 1.894728 |
| S76 | O83 | 1.489521 |
| C77 | H87 | 1.098706 |
| C77 | H86 | 1.098851 |
| C77 | C80 | 1.534060 |
| C80 | H89 | 1.098022 |
| C80 | H88 | 1.101315 |
| C85 | F92 | 1.339107 |
| C85 | F91 | 1.338391 |
| C85 | F90 | 1.344468 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6001.69944946593387 | Eh |
| Nuclear Repulsion | 10846.36397886156556 | Eh |
| Electronic Energy | -16848.06342832749942 | Eh |
| One Electron Energy | -29902.82326283122529 | Eh |
| Two Electron Energy | 13054.75983450372769 | Eh |
| Potential Energy | -11986.10876715710401 | Eh |
| Kinetic Energy | 5984.40931769117105 | Eh |
| Virial Ratio | 2.00288919605209 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.399020035 | -16.284933633 | 3.114086402 |
| y | 28.500835068 | -28.353743120 | 0.147091948 |
| z | 7.916378608 | -8.780607632 | -0.864229024 |
| μ [Debye] | 8.223045333 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6001.69944947 | Eh |
| Dispersion correction | -0.06692106 | Eh |
| Final Single Point Energy | -6001.72099402 | Eh |
| Nuclear Repulsion | 10846.36397886 | Eh |
| Zero point vibrational energy | 0.70652325 | Eh |
| Total enthalpy | -6000.96136563 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08236722 | Eh |
| Rotational entropy | 0.01854977 | Eh |
| Translational entropy | 0.02191431 | Eh |
| Final entropy | 0.1228313 | Eh |
| Final Gibbs free energy | -6001.08150467 | Eh |
Report data
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