GENERAL INFO
| Title: | /5c_TS/8-OTf Nidppf_5c_8OTf_D_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494233 |
| 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 | 1.426016 |
| C1 | H6 | 1.081949 |
| C1 | Fe19 | 2.053962 |
| C1 | C5 | 1.426288 |
| C2 | H7 | 1.081558 |
| C2 | Fe19 | 2.033255 |
| C2 | C3 | 1.438402 |
| C3 | Fe19 | 2.036082 |
| C3 | C4 | 1.435830 |
| C3 | P20 | 1.830217 |
| C4 | H8 | 1.081396 |
| C4 | Fe19 | 2.052867 |
| C4 | C5 | 1.425472 |
| C5 | Fe19 | 2.059211 |
| C5 | H9 | 1.082018 |
| C10 | C12 | 1.425977 |
| C10 | C11 | 1.426614 |
| C10 | H13 | 1.082112 |
| C10 | Fe19 | 2.058255 |
| C11 | C14 | 1.426036 |
| C11 | Fe19 | 2.058439 |
| C11 | H15 | 1.081878 |
| C12 | C16 | 1.436134 |
| C12 | H17 | 1.081378 |
| C12 | Fe19 | 2.043046 |
| C14 | H18 | 1.081181 |
| C14 | C16 | 1.438101 |
| C14 | Fe19 | 2.034974 |
| C16 | P21 | 1.821914 |
| C16 | Fe19 | 2.029370 |
| P20 | C33 | 1.841227 |
| P20 | C22 | 1.844461 |
| P20 | Ni66 | 2.215809 |
| P21 | C44 | 1.844388 |
| P21 | C55 | 1.843266 |
| P21 | Ni66 | 2.195464 |
| C22 | C23 | 1.395778 |
| C22 | C24 | 1.397859 |
| C23 | C25 | 1.392882 |
| C23 | H26 | 1.085945 |
| C24 | H28 | 1.086661 |
| C24 | C27 | 1.389465 |
| C25 | H30 | 1.086322 |
| C25 | C29 | 1.391032 |
| C27 | C29 | 1.392728 |
| C27 | H31 | 1.086447 |
| C29 | H32 | 1.086233 |
| C33 | C35 | 1.399699 |
| C33 | C34 | 1.397367 |
| C34 | C36 | 1.391075 |
| C34 | H37 | 1.084042 |
| C35 | C38 | 1.390721 |
| C35 | H39 | 1.086374 |
| C36 | H41 | 1.085960 |
| C36 | C40 | 1.391195 |
| C38 | H42 | 1.086393 |
| C38 | C40 | 1.392655 |
| C40 | H43 | 1.086450 |
| C44 | C46 | 1.396699 |
| C44 | C45 | 1.399326 |
| C45 | H48 | 1.083980 |
| C45 | C47 | 1.388754 |
| C46 | H50 | 1.085937 |
| C46 | C49 | 1.393474 |
| C47 | H52 | 1.086264 |
| C47 | C51 | 1.393492 |
| C49 | H53 | 1.086450 |
| C49 | C51 | 1.390579 |
| C51 | H54 | 1.086266 |
| C55 | C56 | 1.398999 |
| C55 | C57 | 1.396157 |
| C56 | H59 | 1.086989 |
| C56 | C58 | 1.390379 |
| C57 | C60 | 1.391649 |
| C57 | H61 | 1.085377 |
| C58 | C62 | 1.392976 |
| C58 | H63 | 1.086362 |
| C60 | C62 | 1.391015 |
| C60 | H64 | 1.086190 |
| C62 | H65 | 1.086420 |
| Ni66 | C75 | 1.839057 |
| Ni66 | C76 | 2.033209 |
| C67 | S68 | 1.894063 |
| C67 | F70 | 1.338911 |
| C67 | F69 | 1.338236 |
| C67 | F71 | 1.343232 |
| S68 | O72 | 1.521523 |
| S68 | O73 | 1.467733 |
| S68 | O74 | 1.488672 |
| C75 | C76 | 1.392164 |
| C75 | C77 | 1.476110 |
| C76 | H79 | 1.089946 |
| C76 | C78 | 1.518375 |
| C77 | H82 | 1.103287 |
| C77 | C80 | 1.538410 |
| C77 | H81 | 1.093042 |
| C78 | H85 | 1.097237 |
| C78 | C83 | 1.535298 |
| C78 | H84 | 1.097291 |
| C80 | C88 | 1.528104 |
| C80 | H87 | 1.099102 |
| C80 | H86 | 1.095045 |
| C83 | C91 | 1.533640 |
| C83 | H90 | 1.099102 |
| C83 | H89 | 1.099167 |
| C88 | H92 | 1.096914 |
| C88 | C91 | 1.544073 |
| C88 | H93 | 1.096752 |
| C91 | H94 | 1.097016 |
| C91 | H95 | 1.100628 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6040.99786150182990 | Eh |
| Nuclear Repulsion | 11175.48646836974876 | Eh |
| Electronic Energy | -17216.48432987157867 | Eh |
| One Electron Energy | -30613.42486830538837 | Eh |
| Two Electron Energy | 13396.94053843381153 | Eh |
| Potential Energy | -12064.46372884077209 | Eh |
| Kinetic Energy | 6023.46586733894219 | Eh |
| Virial Ratio | 2.00291061567360 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.016940206 | 21.213946928 | 2.197006722 |
| y | -30.670826567 | 28.718612418 | -1.952214150 |
| z | 18.837436187 | -18.134338134 | 0.703098053 |
| μ [Debye] | 7.681246895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6040.9978615 | Eh |
| Dispersion correction | -0.0693074 | Eh |
| Final Single Point Energy | -6041.0197186 | Eh |
| Nuclear Repulsion | 11175.48646837 | Eh |
| Zero point vibrational energy | 0.73555855 | Eh |
| Total enthalpy | -6040.23040662 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08523403 | Eh |
| Rotational entropy | 0.01858422 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12575554 | Eh |
| Final Gibbs free energy | -6040.35456631 | Eh |
Report data
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