GENERAL INFO
| Title: | /5c_TS/8-OTf Nidppf_5c_8OTf_C_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494231 |
| 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 | Fe19 | 2.060372 |
| C1 | C5 | 1.426383 |
| C1 | H6 | 1.081897 |
| C1 | C2 | 1.425779 |
| C2 | H7 | 1.083251 |
| C2 | Fe19 | 2.036594 |
| C2 | C3 | 1.439430 |
| C3 | Fe19 | 2.031127 |
| C3 | C4 | 1.437500 |
| C3 | P20 | 1.822866 |
| C4 | Fe19 | 2.040753 |
| C4 | H8 | 1.081070 |
| C4 | C5 | 1.426052 |
| C5 | Fe19 | 2.059490 |
| C5 | H9 | 1.082115 |
| C10 | H13 | 1.081928 |
| C10 | C11 | 1.424744 |
| C10 | C12 | 1.425362 |
| C10 | Fe19 | 2.061780 |
| C11 | C14 | 1.424496 |
| C11 | Fe19 | 2.056085 |
| C11 | H15 | 1.081871 |
| C12 | C16 | 1.436952 |
| C12 | H17 | 1.079843 |
| C12 | Fe19 | 2.054541 |
| C14 | C16 | 1.438935 |
| C14 | H18 | 1.080726 |
| C14 | Fe19 | 2.035618 |
| C16 | P21 | 1.835948 |
| C16 | Fe19 | 2.039311 |
| P20 | C33 | 1.836141 |
| P20 | C22 | 1.841177 |
| P20 | Ni66 | 2.207883 |
| P21 | C44 | 1.835810 |
| P21 | C55 | 1.843394 |
| P21 | Ni66 | 2.251915 |
| C22 | C24 | 1.394767 |
| C22 | C23 | 1.399012 |
| C23 | H26 | 1.087292 |
| C23 | C25 | 1.390242 |
| C24 | H28 | 1.084794 |
| C24 | C27 | 1.391367 |
| C25 | C29 | 1.393124 |
| C25 | H30 | 1.086366 |
| C27 | H31 | 1.086238 |
| C27 | C29 | 1.390973 |
| C29 | H32 | 1.086447 |
| C33 | C35 | 1.396070 |
| C33 | C34 | 1.399736 |
| C34 | H37 | 1.086874 |
| C34 | C36 | 1.388781 |
| C35 | C38 | 1.393120 |
| C35 | H39 | 1.086873 |
| C36 | H41 | 1.086164 |
| C36 | C40 | 1.394071 |
| C38 | C40 | 1.391214 |
| C38 | H42 | 1.086478 |
| C40 | H43 | 1.086300 |
| C44 | C46 | 1.399184 |
| C44 | C45 | 1.396595 |
| C45 | C47 | 1.391293 |
| C45 | H48 | 1.085020 |
| C46 | H50 | 1.086342 |
| C46 | C49 | 1.390328 |
| C47 | H52 | 1.085743 |
| C47 | C51 | 1.390967 |
| C49 | C51 | 1.394150 |
| C49 | H53 | 1.086422 |
| C51 | H54 | 1.086502 |
| C55 | C56 | 1.396977 |
| C55 | C57 | 1.398617 |
| C56 | C58 | 1.392153 |
| C56 | H59 | 1.085653 |
| C57 | H61 | 1.087011 |
| C57 | C60 | 1.389698 |
| C58 | C62 | 1.390832 |
| C58 | H63 | 1.086203 |
| C60 | H64 | 1.086600 |
| C60 | C62 | 1.392222 |
| C62 | H65 | 1.086113 |
| Ni66 | C68 | 1.837719 |
| Ni66 | C67 | 1.998361 |
| C67 | H70 | 1.094875 |
| C67 | C68 | 1.389508 |
| C67 | C69 | 1.525454 |
| C68 | C71 | 1.481726 |
| C69 | C74 | 1.536106 |
| C69 | H75 | 1.096313 |
| C69 | H73 | 1.101728 |
| C71 | H76 | 1.091524 |
| C71 | H78 | 1.096912 |
| C71 | C77 | 1.541054 |
| O72 | S79 | 1.512173 |
| C74 | C82 | 1.529284 |
| C74 | H80 | 1.095254 |
| C74 | H81 | 1.098758 |
| C77 | H85 | 1.097808 |
| C77 | C83 | 1.539208 |
| C77 | H84 | 1.095781 |
| S79 | O87 | 1.475546 |
| S79 | O88 | 1.481143 |
| S79 | C86 | 1.894182 |
| C82 | H90 | 1.099317 |
| C82 | H89 | 1.098823 |
| C82 | C83 | 1.526952 |
| C83 | H92 | 1.096726 |
| C83 | H91 | 1.098080 |
| C86 | F95 | 1.339021 |
| C86 | F93 | 1.345313 |
| C86 | F94 | 1.340804 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6040.99036236562642 | Eh |
| Nuclear Repulsion | 11231.29018352922685 | Eh |
| Electronic Energy | -17272.28054589485691 | Eh |
| One Electron Energy | -30724.54353011283820 | Eh |
| Two Electron Energy | 13452.26298421798310 | Eh |
| Potential Energy | -12064.88039119265522 | Eh |
| Kinetic Energy | 6023.89002882702789 | Eh |
| Virial Ratio | 2.00283875260949 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.607467600 | -30.213455276 | 3.394012325 |
| y | 21.978715054 | -22.735434646 | -0.756719592 |
| z | 6.598097481 | -6.467331810 | 0.130765670 |
| μ [Debye] | 8.844961763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -6040.99036237 | Eh |
| Dispersion correction | -0.0700051 | Eh |
| Final Single Point Energy | -6041.00874773 | Eh |
| Nuclear Repulsion | 11231.29018353 | Eh |
| Zero point vibrational energy | 0.73584194 | Eh |
| Total enthalpy | -6040.22198737 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08402448 | Eh |
| Rotational entropy | 0.01858701 | Eh |
| Translational entropy | 0.02193729 | Eh |
| Final entropy | 0.12454878 | Eh |
| Final Gibbs free energy | -6040.34707687 | Eh |
Report data
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