GENERAL INFO
| Title: | /5c_TS/8-OTf Nidppf_5c_8OTf_A_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494227 |
| 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 | 1.425976 |
| C1 | H6 | 1.081840 |
| C1 | C5 | 1.426657 |
| C1 | Fe19 | 2.060223 |
| C2 | H7 | 1.082229 |
| C2 | C3 | 1.437906 |
| C2 | Fe19 | 2.038256 |
| C3 | P20 | 1.820778 |
| C3 | C4 | 1.436679 |
| C3 | Fe19 | 2.031741 |
| C4 | Fe19 | 2.041195 |
| C4 | H8 | 1.081297 |
| C4 | C5 | 1.426275 |
| C5 | H9 | 1.082095 |
| C5 | Fe19 | 2.058310 |
| C10 | C11 | 1.425723 |
| C10 | H13 | 1.081972 |
| C10 | C12 | 1.425409 |
| C10 | Fe19 | 2.060281 |
| C11 | H15 | 1.081907 |
| C11 | Fe19 | 2.055173 |
| C11 | C14 | 1.425272 |
| C12 | C16 | 1.435765 |
| C12 | Fe19 | 2.054543 |
| C12 | H17 | 1.080949 |
| C14 | C16 | 1.438010 |
| C14 | H18 | 1.081415 |
| C14 | Fe19 | 2.036520 |
| C16 | P21 | 1.829252 |
| C16 | Fe19 | 2.039222 |
| P20 | C33 | 1.835665 |
| P20 | C22 | 1.839730 |
| P20 | Ni66 | 2.191069 |
| P21 | C44 | 1.835317 |
| P21 | C55 | 1.841141 |
| P21 | Ni66 | 2.212475 |
| C22 | C23 | 1.398724 |
| C22 | C24 | 1.395319 |
| C23 | H26 | 1.087272 |
| C23 | C25 | 1.390369 |
| C24 | C27 | 1.391418 |
| C24 | H28 | 1.085668 |
| C25 | C29 | 1.393002 |
| C25 | H30 | 1.086340 |
| C27 | C29 | 1.391155 |
| C27 | H31 | 1.086145 |
| C29 | H32 | 1.086428 |
| C33 | C35 | 1.396147 |
| C33 | C34 | 1.398432 |
| C34 | H37 | 1.085046 |
| C34 | C36 | 1.388320 |
| C35 | H39 | 1.086572 |
| C35 | C38 | 1.393406 |
| C36 | C40 | 1.393932 |
| C36 | H41 | 1.086173 |
| C38 | H42 | 1.086446 |
| C38 | C40 | 1.391210 |
| C40 | H43 | 1.086307 |
| C44 | C46 | 1.399743 |
| C44 | C45 | 1.397226 |
| C45 | H48 | 1.086444 |
| C45 | C47 | 1.392311 |
| C46 | H50 | 1.087083 |
| C46 | C49 | 1.389612 |
| C47 | H52 | 1.085894 |
| C47 | C51 | 1.390823 |
| C49 | H53 | 1.086351 |
| C49 | C51 | 1.394060 |
| C51 | H54 | 1.086438 |
| C55 | C57 | 1.399529 |
| C55 | C56 | 1.395422 |
| C56 | H59 | 1.085780 |
| C56 | C58 | 1.393349 |
| C57 | C60 | 1.388835 |
| C57 | H61 | 1.086886 |
| C58 | H63 | 1.086234 |
| C58 | C62 | 1.390411 |
| C60 | H64 | 1.086376 |
| C60 | C62 | 1.393139 |
| C62 | H65 | 1.086129 |
| Ni66 | C67 | 1.833548 |
| Ni66 | C69 | 2.019938 |
| C67 | C68 | 1.476688 |
| C67 | C69 | 1.382001 |
| C68 | H73 | 1.095257 |
| C68 | H72 | 1.105254 |
| C68 | C71 | 1.535807 |
| C69 | C74 | 1.516313 |
| C69 | H75 | 1.093216 |
| O70 | S76 | 1.510363 |
| C71 | C79 | 1.533487 |
| C71 | H78 | 1.098398 |
| C71 | H77 | 1.095339 |
| C74 | H82 | 1.096863 |
| C74 | H81 | 1.095579 |
| C74 | C80 | 1.536670 |
| S76 | O83 | 1.487738 |
| S76 | O84 | 1.473041 |
| S76 | C85 | 1.895233 |
| C79 | H86 | 1.096907 |
| C79 | C88 | 1.544165 |
| C79 | H87 | 1.100325 |
| C80 | H90 | 1.099475 |
| C80 | C88 | 1.531184 |
| C80 | H89 | 1.098322 |
| C85 | F92 | 1.339078 |
| C85 | F91 | 1.345586 |
| C85 | F93 | 1.339775 |
| C88 | H94 | 1.096725 |
| C88 | H95 | 1.096963 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6040.99721750347635 | Eh |
| Nuclear Repulsion | 11166.56306913719709 | Eh |
| Electronic Energy | -17207.56028664067344 | Eh |
| One Electron Energy | -30595.56314653272420 | Eh |
| Two Electron Energy | 13388.00285989205076 | Eh |
| Potential Energy | -12064.45988041643614 | Eh |
| Kinetic Energy | 6023.46266291295979 | Eh |
| Virial Ratio | 2.00291104229773 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.144499371 | -6.697117497 | 3.447381874 |
| y | 30.494556005 | -30.434554597 | 0.060001409 |
| z | -18.577194145 | 18.181801045 | -0.395393100 |
| μ [Debye] | 8.821312673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6040.9972175 | Eh |
| Dispersion correction | -0.06900391 | Eh |
| Final Single Point Energy | -6041.01874983 | Eh |
| Nuclear Repulsion | 11166.56306914 | Eh |
| Zero point vibrational energy | 0.7351667 | Eh |
| Total enthalpy | -6040.2304648 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08469112 | Eh |
| Rotational entropy | 0.01860247 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12523088 | Eh |
| Final Gibbs free energy | -6040.35227303 | Eh |
Report data
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