GENERAL INFO
| Title: | /5c_TS/5-OTf Nidppf_5c_5OTf_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494217 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen |
| Formula: | C40H35F3FeNiO3P2S |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.424024 |
| C1 | H6 | 1.081784 |
| C1 | C5 | 1.426915 |
| C1 | Fe19 | 2.063955 |
| C2 | H7 | 1.082627 |
| C2 | C3 | 1.438391 |
| C2 | Fe19 | 2.043761 |
| C3 | P20 | 1.816461 |
| C3 | Fe19 | 2.022645 |
| C3 | C4 | 1.437722 |
| C4 | Fe19 | 2.034928 |
| C4 | C5 | 1.426964 |
| C4 | H8 | 1.081479 |
| C5 | H9 | 1.082163 |
| C5 | Fe19 | 2.057370 |
| C10 | C12 | 1.424930 |
| C10 | H13 | 1.081868 |
| C10 | C11 | 1.425316 |
| C10 | Fe19 | 2.062444 |
| C11 | C14 | 1.426436 |
| C11 | H15 | 1.081797 |
| C11 | Fe19 | 2.053309 |
| C12 | H17 | 1.081022 |
| C12 | C16 | 1.437652 |
| C12 | Fe19 | 2.048537 |
| C14 | H18 | 1.081732 |
| C14 | C16 | 1.440939 |
| C14 | Fe19 | 2.023850 |
| C16 | P21 | 1.821732 |
| C16 | Fe19 | 2.032345 |
| P20 | C22 | 1.840825 |
| P20 | C33 | 1.836531 |
| P20 | Ni66 | 2.184068 |
| P21 | C44 | 1.845370 |
| P21 | C55 | 1.836408 |
| P21 | Ni66 | 2.208369 |
| C22 | C24 | 1.397154 |
| C22 | C23 | 1.398308 |
| C23 | H26 | 1.087371 |
| C23 | C25 | 1.390640 |
| C24 | H28 | 1.090298 |
| C24 | C27 | 1.391836 |
| C25 | H30 | 1.086309 |
| C25 | C29 | 1.393376 |
| C27 | H31 | 1.086456 |
| C27 | C29 | 1.391658 |
| C29 | H32 | 1.086356 |
| C33 | C34 | 1.396960 |
| C33 | C35 | 1.396411 |
| C34 | H37 | 1.084233 |
| C34 | C36 | 1.387896 |
| C35 | H39 | 1.085577 |
| C35 | C38 | 1.392174 |
| C36 | H41 | 1.085940 |
| C36 | C40 | 1.392443 |
| C38 | C40 | 1.390109 |
| C38 | H42 | 1.086246 |
| C40 | H43 | 1.086262 |
| C44 | C45 | 1.399202 |
| C44 | C46 | 1.396747 |
| C45 | C47 | 1.389472 |
| C45 | H48 | 1.087113 |
| C46 | H50 | 1.085005 |
| C46 | C49 | 1.392713 |
| C47 | H52 | 1.086423 |
| C47 | C51 | 1.392889 |
| C49 | H53 | 1.086343 |
| C49 | C51 | 1.390466 |
| C51 | H54 | 1.086115 |
| C55 | C56 | 1.400436 |
| C55 | C57 | 1.395422 |
| C56 | H59 | 1.087343 |
| C56 | C58 | 1.388625 |
| C57 | H61 | 1.087418 |
| C57 | C60 | 1.393969 |
| C58 | H63 | 1.086363 |
| C58 | C62 | 1.394954 |
| C60 | C62 | 1.389728 |
| C60 | H64 | 1.085939 |
| C62 | H65 | 1.086484 |
| Ni66 | C69 | 2.108833 |
| Ni66 | C67 | 1.800205 |
| C67 | C69 | 1.381173 |
| C67 | C70 | 1.489368 |
| O68 | S72 | 1.500848 |
| C69 | H74 | 1.087709 |
| C69 | C73 | 1.520494 |
| C70 | C75 | 1.553899 |
| C70 | H76 | 1.094080 |
| C70 | H77 | 1.097896 |
| O71 | S72 | 1.500275 |
| S72 | O79 | 1.471726 |
| S72 | C78 | 1.892635 |
| C73 | C75 | 1.545587 |
| C73 | H81 | 1.100094 |
| C73 | H80 | 1.094519 |
| C75 | H83 | 1.093978 |
| C75 | H82 | 1.096260 |
| C78 | F86 | 1.340830 |
| C78 | F84 | 1.339865 |
| C78 | F85 | 1.342956 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5923.08724577186149 | Eh |
| Nuclear Repulsion | 10277.74169426091430 | Eh |
| Electronic Energy | -16200.82894003277579 | Eh |
| One Electron Energy | -28661.99237912733224 | Eh |
| Two Electron Energy | 12461.16343909455645 | Eh |
| Potential Energy | -11829.31919902196387 | Eh |
| Kinetic Energy | 5906.23195325010147 | Eh |
| Virial Ratio | 2.00285381486118 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.052826667 | -39.231021439 | 2.821805228 |
| y | 0.410509406 | -2.877210213 | -2.466700807 |
| z | -7.339593276 | 7.050331601 | -0.289261675 |
| μ [Debye] | 9.554885412 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -5923.08724577 | Eh |
| Dispersion correction | -0.06331759 | Eh |
| Final Single Point Energy | -5923.10594879 | Eh |
| Nuclear Repulsion | 10277.74169426 | Eh |
| Zero point vibrational energy | 0.64927628 | Eh |
| Total enthalpy | -5922.40787775 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.07877298 | Eh |
| Rotational entropy | 0.01844322 | Eh |
| Translational entropy | 0.02186719 | Eh |
| Final entropy | 0.11908339 | Eh |
| Final Gibbs free energy | -5922.52383477 | Eh |
Report data
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