GENERAL INFO
| Title: | /SN_TS/7-OTf Nidppf_SN_7OTf_boat_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494363 |
| 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 | 1.425807 |
| C1 | H6 | 1.081880 |
| C1 | Fe19 | 2.055125 |
| C1 | C5 | 1.426803 |
| C2 | H7 | 1.082515 |
| C2 | Fe19 | 2.036324 |
| C2 | C3 | 1.438105 |
| C3 | P20 | 1.825444 |
| C3 | Fe19 | 2.038967 |
| C3 | C4 | 1.435144 |
| C4 | H8 | 1.081651 |
| C4 | Fe19 | 2.050725 |
| C4 | C5 | 1.426218 |
| C5 | Fe19 | 2.057824 |
| C5 | H9 | 1.082019 |
| C10 | C12 | 1.426308 |
| C10 | C11 | 1.426385 |
| C10 | H13 | 1.082033 |
| C10 | Fe19 | 2.058578 |
| C11 | H15 | 1.081755 |
| C11 | C14 | 1.425170 |
| C11 | Fe19 | 2.059069 |
| C12 | C16 | 1.436513 |
| C12 | H17 | 1.081099 |
| C12 | Fe19 | 2.042115 |
| C14 | C16 | 1.440122 |
| C14 | H18 | 1.082115 |
| C14 | Fe19 | 2.033691 |
| C16 | P21 | 1.813392 |
| C16 | Fe19 | 2.028624 |
| P20 | C33 | 1.839270 |
| P20 | C22 | 1.845483 |
| P20 | Ni66 | 2.200892 |
| P21 | C55 | 1.830867 |
| P21 | Ni66 | 2.207204 |
| P21 | C44 | 1.837098 |
| C22 | C23 | 1.396901 |
| C22 | C24 | 1.397266 |
| C23 | C25 | 1.391414 |
| C23 | H26 | 1.086699 |
| C24 | C27 | 1.390966 |
| C24 | H28 | 1.089120 |
| C25 | H30 | 1.086276 |
| C25 | C29 | 1.392456 |
| C27 | H31 | 1.086374 |
| C27 | C29 | 1.391961 |
| C29 | H32 | 1.086276 |
| C33 | C35 | 1.399882 |
| C33 | C34 | 1.397203 |
| C34 | C36 | 1.390635 |
| C34 | H37 | 1.083799 |
| C35 | C38 | 1.391125 |
| C35 | H39 | 1.086393 |
| C36 | H41 | 1.085866 |
| C36 | C40 | 1.391318 |
| C38 | H42 | 1.086436 |
| C38 | C40 | 1.392684 |
| C40 | H43 | 1.086420 |
| C44 | C45 | 1.399806 |
| C44 | C46 | 1.395684 |
| C45 | C47 | 1.388771 |
| C45 | H48 | 1.087471 |
| C46 | H50 | 1.086611 |
| C46 | C49 | 1.393357 |
| C47 | H52 | 1.086187 |
| C47 | C51 | 1.394074 |
| C49 | H53 | 1.086356 |
| C49 | C51 | 1.390515 |
| C51 | H54 | 1.086147 |
| C55 | C56 | 1.399004 |
| C55 | C57 | 1.397601 |
| C56 | C58 | 1.389458 |
| C56 | H59 | 1.087336 |
| C57 | C60 | 1.392305 |
| C57 | H61 | 1.089349 |
| C58 | H63 | 1.086296 |
| C58 | C62 | 1.394317 |
| C60 | H64 | 1.085652 |
| C60 | C62 | 1.390542 |
| C62 | H65 | 1.086296 |
| Ni66 | C76 | 1.985660 |
| Ni66 | C75 | 1.808104 |
| C67 | F71 | 1.355168 |
| C67 | F69 | 1.338921 |
| C67 | F70 | 1.344617 |
| C67 | S68 | 1.892934 |
| S68 | O73 | 1.476746 |
| S68 | O72 | 1.514276 |
| S68 | O74 | 1.470113 |
| C75 | C77 | 1.464493 |
| C75 | C76 | 1.383114 |
| C76 | H79 | 1.089930 |
| C76 | C78 | 1.523352 |
| C77 | H81 | 1.102070 |
| C77 | H82 | 1.096611 |
| C77 | C80 | 1.549548 |
| C78 | H84 | 1.096956 |
| C78 | C83 | 1.536913 |
| C78 | H85 | 1.096687 |
| C80 | C86 | 1.536593 |
| C80 | H88 | 1.095859 |
| C80 | H87 | 1.098173 |
| C83 | C86 | 1.540792 |
| C83 | H90 | 1.096893 |
| C83 | H89 | 1.098771 |
| C86 | H91 | 1.096307 |
| C86 | H92 | 1.096709 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6001.68325367753278 | Eh |
| Nuclear Repulsion | 10884.32728409368428 | Eh |
| Electronic Energy | -16886.01053777121706 | Eh |
| One Electron Energy | -29978.32686728602857 | Eh |
| Two Electron Energy | 13092.31632951481151 | Eh |
| Potential Energy | -11986.10021385501750 | Eh |
| Kinetic Energy | 5984.41696017748563 | Eh |
| Virial Ratio | 2.00288520897106 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.100462129 | 11.447082031 | 3.346619902 |
| y | -30.582879526 | 27.295606824 | -3.287272702 |
| z | 10.149485800 | -10.218190560 | -0.068704760 |
| μ [Debye] | 11.925000993 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6001.68325368 | Eh |
| Dispersion correction | -0.06583773 | Eh |
| Final Single Point Energy | -6001.70806084 | Eh |
| Nuclear Repulsion | 10884.32728409 | Eh |
| Zero point vibrational energy | 0.70579949 | Eh |
| Total enthalpy | -6000.944751 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08399477 | Eh |
| Rotational entropy | 0.01857519 | Eh |
| Translational entropy | 0.02191431 | Eh |
| Final entropy | 0.12448427 | Eh |
| Final Gibbs free energy | -6001.06642683 | Eh |
Report data
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