GENERAL INFO
| Title: | /5c_TS/6-OTf Nidppf_5c_6OTf_boat_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494219 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C41H37F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.426104 |
| C1 | H6 | 1.081887 |
| C1 | Fe19 | 2.056241 |
| C1 | C5 | 1.426495 |
| C2 | H7 | 1.081280 |
| C2 | C3 | 1.438364 |
| C2 | Fe19 | 2.031158 |
| C3 | P20 | 1.821923 |
| C3 | C4 | 1.436334 |
| C3 | Fe19 | 2.030073 |
| C4 | Fe19 | 2.044499 |
| C4 | C5 | 1.425808 |
| C4 | H8 | 1.081321 |
| C5 | Fe19 | 2.058740 |
| C5 | H9 | 1.082151 |
| C10 | H13 | 1.081993 |
| C10 | C12 | 1.425573 |
| C10 | C11 | 1.426503 |
| C10 | Fe19 | 2.059102 |
| C11 | C14 | 1.425991 |
| C11 | Fe19 | 2.054831 |
| C11 | H15 | 1.081969 |
| C12 | H17 | 1.081580 |
| C12 | C16 | 1.435717 |
| C12 | Fe19 | 2.051388 |
| C14 | H18 | 1.081742 |
| C14 | C16 | 1.438372 |
| C14 | Fe19 | 2.034250 |
| C16 | P21 | 1.827415 |
| C16 | Fe19 | 2.035796 |
| P20 | C33 | 1.842339 |
| P20 | C22 | 1.840915 |
| P20 | Ni66 | 2.180894 |
| P21 | C55 | 1.843664 |
| P21 | Ni66 | 2.212787 |
| P21 | C44 | 1.841022 |
| C22 | C23 | 1.398928 |
| C22 | C24 | 1.396231 |
| C23 | C25 | 1.390261 |
| C23 | H26 | 1.087109 |
| C24 | H28 | 1.085585 |
| C24 | C27 | 1.391665 |
| C25 | H30 | 1.086354 |
| C25 | C29 | 1.393199 |
| C27 | H31 | 1.086183 |
| C27 | C29 | 1.390943 |
| C29 | H32 | 1.086409 |
| C33 | C35 | 1.396557 |
| C33 | C34 | 1.399185 |
| C34 | C36 | 1.389179 |
| C34 | H37 | 1.084530 |
| C35 | H39 | 1.086064 |
| C35 | C38 | 1.393186 |
| C36 | C40 | 1.393438 |
| C36 | H41 | 1.086273 |
| C38 | H42 | 1.086421 |
| C38 | C40 | 1.390679 |
| C40 | H43 | 1.086278 |
| C44 | C45 | 1.397806 |
| C44 | C46 | 1.399661 |
| C45 | H48 | 1.084010 |
| C45 | C47 | 1.390680 |
| C46 | H50 | 1.086411 |
| C46 | C49 | 1.391147 |
| C47 | H52 | 1.085947 |
| C47 | C51 | 1.391443 |
| C49 | C51 | 1.392216 |
| C49 | H53 | 1.086384 |
| C51 | H54 | 1.086414 |
| C55 | C56 | 1.396353 |
| C55 | C57 | 1.396891 |
| C56 | C58 | 1.391988 |
| C56 | H59 | 1.086169 |
| C57 | H61 | 1.086885 |
| C57 | C60 | 1.390190 |
| C58 | H63 | 1.086325 |
| C58 | C62 | 1.391838 |
| C60 | C62 | 1.392169 |
| C60 | H64 | 1.086443 |
| C62 | H65 | 1.086269 |
| Ni66 | C67 | 2.060084 |
| Ni66 | C69 | 1.828113 |
| C67 | C68 | 1.520844 |
| C67 | C69 | 1.387577 |
| C67 | H70 | 1.087142 |
| C68 | H72 | 1.095407 |
| C68 | H73 | 1.094706 |
| C68 | C71 | 1.548928 |
| C69 | C74 | 1.479526 |
| C71 | C76 | 1.550932 |
| C71 | H77 | 1.096940 |
| C71 | H78 | 1.095160 |
| C74 | H80 | 1.093423 |
| C74 | H79 | 1.101379 |
| C74 | C76 | 1.540473 |
| O75 | S81 | 1.517070 |
| C76 | H83 | 1.094497 |
| C76 | H82 | 1.095873 |
| S81 | O84 | 1.493184 |
| S81 | O85 | 1.467009 |
| S81 | C86 | 1.893162 |
| C86 | F88 | 1.338968 |
| C86 | F89 | 1.343929 |
| C86 | F87 | 1.338860 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5962.39366292793238 | Eh |
| Nuclear Repulsion | 10571.83162616539448 | Eh |
| Electronic Energy | -16534.22528909332686 | Eh |
| One Electron Energy | -29301.88500450240826 | Eh |
| Two Electron Energy | 12767.65971540908140 | Eh |
| Potential Energy | -11907.68296655035556 | Eh |
| Kinetic Energy | 5945.28930362242318 | Eh |
| Virial Ratio | 2.00287695996477 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.214264119 | -13.044922133 | 3.169341986 |
| y | 24.213550290 | -24.060865122 | 0.152685169 |
| z | -15.038523689 | 14.821635046 | -0.216888644 |
| μ [Debye] | 8.083989468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5962.39366293 | Eh |
| Dispersion correction | -0.06505903 | Eh |
| Final Single Point Energy | -5962.41361594 | Eh |
| Nuclear Repulsion | 10571.83162617 | Eh |
| Zero point vibrational energy | 0.67776474 | Eh |
| Total enthalpy | -5961.68364162 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.08099139 | Eh |
| Rotational entropy | 0.01848767 | Eh |
| Translational entropy | 0.02189094 | Eh |
| Final entropy | 0.12137 | Eh |
| Final Gibbs free energy | -5961.80419683 | Eh |
Report data
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